Diethyl(4-{[4-{[4-{1-[2-(diethylamino)ethyl]-1H-pyrazol-4-yl}-2-(methylcarbamoyl)phenyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate
기본 정보
- 표준 SMILES
CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCN(CC)CC)c4)cc3C(=O)NC)n2)cc1)OCC- InChIKey
WGGTVKIXNPFDRG-UHFFFAOYSA-N- 분자식
- C33H42F3N8O4P
- 평균 분자량
- 702.7 g/mol
- 단동위원소 질량
- 702.30187333
이름 및 식별자
- 우선 이름
- Diethyl(4-{[4-{[4-{1-[2-(diethylamino)ethyl]-1H-pyrazol-4-yl}-2-(methylcarbamoyl)phenyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate
- IUPAC
- 2-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide
이름 및 동의어
Diethyl(4-{[4-{[4-{1-[2-(diethylamino)ethyl]-1H-pyrazol-4-yl}-2-(methylcarbamoyl)phenyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonateSCHEMBL2032089Diethyl (4-{[4-{[4-{1-[2-(diethylamino)ethyl]-1H-pyrazol-4-yl}-2-(methylcarbamoyl) phenyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate
데이터베이스 식별자
- PubChem CID
- 58292980
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 136 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,040
관련 반응
3건
화합물 노트
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