기본 정보
- CAS
1399442-97-7- 표준 SMILES
CCCN(C(=O)NCCN(C)C)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3C#N)C[C@H]2N(C)C1- InChIKey
PJYJWXOMQPHSKB-IIDMSEBBSA-N- 분자식
- C22H34N6O2S
- 평균 분자량
- 446.6 g/mol
- 단동위원소 질량
- 446.24639552
개요
Matsupexole is a small molecule drug. Matsupexole has a monoisotopic molecular weight of 446.25 Da.
이름 및 식별자
- 우선 이름
- Matsupexole
- IUPAC
- (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
- 영어명
- Thieno[3,2-g]quinoline-6-carboxamide, 2-amino-3-cyano-N-[[[2-(dimethylamino)ethyl]amino]carbonyl]-4,4a,5,6,7,8,8a,9-octahydro-8-methyl-N-propyl-, (4aR,6R,8aR)-
- 분자식
- C22H34N6O2S
- 분자량
- 446.61
이름 및 동의어
Matsupexole1399442-97-7MatsupexolMatsupexolummatsupexole [INN]K4UEG65HTXorb2664119CHEMBL6068022SCHEMBL15418266PJYJWXOMQPHSKB-IIDMSEBBSA-NHY-159524T89418
이름 더 보기
(4aR,6R,8aR)-2-Amino-3-cyano-N-[[[2-(dimethylamino)ethyl]amino]carbonyl]-4,4a,5,6,7,8,8a,9-octahydro-8-methyl-N-propylthieno[3,2-g]quinoline-6-carboxamide(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-propyl-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide(4aR,6R,8aR)-2-amino-3-cyano-N-{[2-(dimethylamino)ethyl]carbamoyl}-8-methyl-N-propyl-4,4a,5,6,7,8,8a,9-octahydrothieno[3,2-g]quinoline-6-carboxamide1-{[(4aR*,6R*,8aR*)-2-amino-3-cyano-8-methyl-4H,4aH,5H,6H,7H,8H, 8aH,9H-thieno[3,2-g]quinolin-6-yl]carbonyl}-3-[2-(dimethylamino)ethyl]-1-propylurea1-{[(4aR*,6R*,8aR*)-2-amino-3-cyano-8-methyl-4H,4aH,5H,6H,7H,8H,8aH,9H-thieno[3,2-g]quinolin-6-yl]carbonyl}-3-[2-(dimethylamino)ethyl]-1-propylurea1-{[(4aR,6R,8aR)-2-amino-3-cyano-8-methyl-4H,4aH,5H, 6H,7H,8H,8aH,9H-thieno[3,2-g]quinolin-6-yl]carbonyl}-3-[2-(dimethylamino)ethyl]-1-propylureaThieno[3,2-g]quinoline-6-carboxamide, 2-amino-3-cyano-N-[[[2-(dimethylamino)ethyl]amino]carbonyl]-4,4a,5,6,7,8,8a,9-octahydro-8-methyl-N-propyl-, (4aR,6R,8aR)-
데이터베이스 식별자
- CAS
1399442-97-7- PubChem CID
- 66548529
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 134 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 709
물리화학적 성질
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 12.73 · 12.73±0.46(predicted)
화학 및 산업
공급사2 곳
上海药砌源生物科技有限公司15026428026 19002516454 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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