기본 정보
- 표준 SMILES
COC(=O)c1c(CBr)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1Nc1cccc(C(F)(F)F)c1- InChIKey
ZTNWEHKUHIJSKU-SJORKVTESA-N- 분자식
- C25H31BrF3N5O4
- 평균 분자량
- 602.4 g/mol
- 단동위원소 질량
- 601.15115
이름 및 식별자
- 우선 이름
- Methyl 4-(bromomethyl)-2-((1R,2S)-2-(tert-butoxycarbonylamino)cyclohexylamino)-6-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxylate
- IUPAC
- methyl 4-(bromomethyl)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxylate
이름 및 동의어
Methyl 4-(bromomethyl)-2-((1R,2S)-2-(tert-butoxycarbonylamino)cyclohexylamino)-6-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxylateSCHEMBL1988130methyl 4-(bromomethyl)-2-((1R,2S)-2-(tert-butoxycarbonyl-amino)cyclohexylamino)-6-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxylateMethyl 4-(bromomethyl)-2-((1R,2S)-2-(tert-butoxycarbonylamino)cyclohexyl-amino)-6-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxylate
데이터베이스 식별자
- PubChem CID
- 67238407
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 114 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 800
관련 반응
4건
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