(RS)-N-(ethoxycarbonyl)-S-(4-{[4-{[(S)-1-(hydroxymethyl)-3-methylbutyl]amino}-5-(3-thienyl)pyrimidine-2-yl]amino}phenyl)-S-methylsulfoximide
기본 정보
- 표준 SMILES
CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccsc3)c(N[C@H](CO)CC(C)C)n2)cc1- InChIKey
ZBYNHQDVMOBQOO-WUTYVCDSSA-N- 분자식
- C24H31N5O4S2
- 평균 분자량
- 517.7 g/mol
이름 및 식별자
- 우선 이름
- (RS)-N-(ethoxycarbonyl)-S-(4-{[4-{[(S)-1-(hydroxymethyl)-3-methylbutyl]amino}-5-(3-thienyl)pyrimidine-2-yl]amino}phenyl)-S-methylsulfoximide
- IUPAC
- ethyl N-[[4-[[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thiophen-3-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
이름 및 동의어
SCHEMBL2818288ZBYNHQDVMOBQOO-WUTYVCDSSA-N(rs)-n-(ethoxycarbonyl)-s-(4-{[4-{[(s)-1-(hydroxymethyl)-3-methylbutyl]amino}-5-(3-thienyl)pyrimidine-2-yl]amino}phenyl)-s-methyl-sulfoximide(RS)-N-(ethoxycarbonyl)-S-(4-{[4-{[(S)-1-(hydroxymethyl)-3-methylbutyl]amino}-5-(3-thienyl)pyrimidine-2-yl]amino}phenyl)-S-methylsulfoximide
데이터베이스 식별자
- PubChem CID
- 58985754
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 162 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 784
관련 반응
2건
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