기본 정보
- 표준 SMILES
CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C(C)=O)CC4)c4c3C(=O)N(C)C4)n2)cc1)OCC- InChIKey
LICNCMRBFMMGRZ-UHFFFAOYSA-N- 분자식
- C31H37F3N7O5P
- 평균 분자량
- 675.6 g/mol
- 단동위원소 질량
- 675.25458879
이름 및 식별자
- 우선 이름
- Diethyl (4-{[4-{[7-(4-acetyl piperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate
- IUPAC
- 4-(4-acetylpiperazin-1-yl)-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
이름 및 동의어
Diethyl (4-{[4-{[7-(4-acetyl piperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonateSCHEMBL2033368Diethyl (4-{[4-{[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonateDiethyl(4-{[4-{[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-2, 3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonateDiethyl(4-{[4-{[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate
데이터베이스 식별자
- PubChem CID
- 58293044
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 129 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,110
관련 반응
6건
화합물 노트
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