기본 정보
- CAS
131741-08-7- 표준 SMILES
CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1- InChIKey
WHXMKTBCFHIYNQ-UHFFFAOYSA-N- 분자식
- C14H12N6O
- 평균 분자량
- 280.28 g/mol
- 단동위원소 질량
- 280.10725903
개요
A hydrazone and pyridazine derivative; the levo-form is a phosphodiesterase III inhibitor, calcium-sensitizing agent, and inotropic agent that is used in the treatment of HEART FAILURE.
이름 및 식별자
- 우선 이름
- Simendan
- IUPAC
- 2-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
- 영어명
- Simendan
- 분자식
- C14H12N6O
- 분자량
- 280.28
이름 및 동의어
Simendan131741-08-7349552KRHKDTXSID20861357Propanedinitrile, ((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)-Propanedinitrile, 2-[2-[4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]hydrazinylidene]-((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrileMesoxalonitrile (+-)-(p-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazonePropanedinitrile, 2-(2-(4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazinylidene)-simendanumRefChem:183070DTXCID50210096
이름 더 보기
Simendan USP/EP/BPLEVOFLUOROCARBOXYLICACIDLevosimendan Impurity 24rac-Levosimendan (Simendan)2-[[4-(6-keto-4-methyl-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazono]malononitrileR-(-)-4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl hydrozono-propanedinitrile
1-cyano-N-(4-(6-hydroxy-4-methyl-4,5-dihydropyridazin-3-yl)phenyl)methanecarbohydrazonoyl cyanideSimendan [INN]Levosimendan Impurity 162-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile(4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanideUNII-349552KRHK[[4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]hydrazono]-propanedinitrile[4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl]carbonohydrazonoyl dicyanide
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 549
물리화학적 성질
- 녹는점
- 238 °C · >238°C (dec.)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- DMSO(약간 용해됨), THF(약간 용해됨, 초음파 처리)
- 산도 계수 (pKa)
- 6.12 · 6.12±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 노란색에서 진한 노란색까지
- InChI
- InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)
- InChIKey
- WHXMKTBCFHIYNQ-UHFFFAOYSA-N
- SMILES
- C(#N)/C(=N/NC1=CC=C(C2=NNC(=O)CC2C)C=C1)/C#N
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).
Drugs used to cause dilation of the blood vessels.
Compounds that specifically inhibit PHOSPHODIESTERASE 3.
응용 분야
용도Simendan is the racemic mixture of Levosimendan (L378000) which is a positive inotropic agent with vasodilating activity.
공급사56 곳
BEIJING SJAR TECHNOLOGY DEVELOPMENT CO., LTD.+86-18600796368 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
南部县诚信科技有限公司0838-5675166 15883665058 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
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