기본 정보
- CAS
445384-66-7- 표준 SMILES
COc1cc2c(cc1OC)CN(C(=O)CSC1=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3)=C(C)N1)CC2- InChIKey
FMJYVHIVIYLETA-UHFFFAOYSA-N- 분자식
- C31H30N4O4S2
- 평균 분자량
- 586.7 g/mol
- 단동위원소 질량
- 586.1708478
이름 및 식별자
- 우선 이름
- 5-cyano-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
- IUPAC
- 5-cyano-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
- 영어명
- 5-cyano-6-{[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-2-methyl-N-phenyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamide
- 분자식
- C31H30N4O4S2
- 분자량
- 586.72
이름 및 동의어
5-cyano-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide5-cyano-6-{[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-2-methyl-N-phenyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamideAM-807/14957437STK548027AKOS003681484445384-66-75-cyano-6-((2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)thio)-2-methyl-N-phenyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxamide5-cyano-6-{[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]sulfanyl}-2-methyl-N-phenyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxamide3-Pyridinecarboxamide, 5-cyano-6-[[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-2-oxoethyl]thio]-1,4-dihydro-2-methyl-N-phenyl-4-(2-thienyl)-
데이터베이스 식별자
- CAS
445384-66-7- PubChem CID
- 2961865
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 157 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,090
물리화학적 성질
- 끓는 점
- 820.3 · 820.3±65.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.19 · 14.19±0.70(Predicted)
화학 및 산업
공급사2 곳
PHARMEKS Ltd.[email protected]
SPECS[email protected]
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