기본 정보
- CAS
294195-79-2- 표준 SMILES
C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1- InChIKey
RLOYZRXJORMUGM-UHFFFAOYSA-N- 분자식
- C17H19N3OS
- 평균 분자량
- 313.4 g/mol
개요
1-[4-[[6-methyl-2-(methylthio)-5-prop-2-enyl-4-pyrimidinyl]amino]phenyl]ethanone is an aromatic ketone.
이름 및 식별자
- 우선 이름
- 1-[4-[(6-Methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
- IUPAC
- 1-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
- 영어명
- 1-(4-{[5-allyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]amino}phenyl)ethanone
- 분자식
- C17H19N3OS
- 분자량
- 313.42
이름 및 동의어
294195-79-21-[4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone1-[4-[[6-methyl-2-(methylthio)-5-prop-2-enyl-4-pyrimidinyl]amino]phenyl]ethanoneSMR000054527MLS000104594CHEMBL1401091CHEBI:116472HMS2287D20STK830802AKOS0005451751-(4-{[5-allyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]amino}phenyl)ethanoneST50223355
이름 더 보기
Ethanone, 1-[4-[[6-methyl-2-(methylthio)-5-(2-propen-1-yl)-4-pyrimidinyl]amino]phenyl]-
AE-848/31942038Q271993571-(4-((5-allyl-6-methyl-2-(methylthio)pyrimidin-4-yl)amino)phenyl)ethanone1-(4-{[6-methyl-2-(methylsulfanyl)-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}phenyl)ethanone1-acetyl-4-[(6-methyl-2-methylthio-5-prop-2-enylpyrimidin-4-yl)amino]benzene
데이터베이스 식별자
- CAS
294195-79-2- ChEMBL
CHEMBL1401091- ChEBI
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 80.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 382
물리화학적 성질
- 끓는 점
- 485.4 · 485.4±45.0 °C(Predicted)
- 밀도
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 5.12 · 5.12±0.10(Predicted)
화학 및 산업
공급사2 곳
Interbioscreen Ltd.[email protected]
SPECS[email protected]
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