1-(4-{2-[2-Cyclopentyl-5-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-4-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-ethyl}-2-fluoro-phenyl)-cyclopentanecarbonitrile
기본 정보
- 표준 SMILES
Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C5(C#N)CCCC5)c(F)c4)(C4CCCC4)OC3=O)nc2n1- InChIKey
CLANBTXTJUIGIE-UHFFFAOYSA-N- 분자식
- C32H36FN5O3
- 평균 분자량
- 557.7 g/mol
- 단동위원소 질량
- 557.28021819
이름 및 식별자
- 우선 이름
- 1-(4-{2-[2-Cyclopentyl-5-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-4-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-ethyl}-2-fluoro-phenyl)-cyclopentanecarbonitrile
- IUPAC
- 1-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopentane-1-carbonitrile
이름 및 동의어
SCHEMBL3991236CLANBTXTJUIGIE-UHFFFAOYSA-N1-(4-{2-[2-Cyclopentyl-5-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-4-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-ethyl}-2-fluoro-phenyl)-cyclopentanecarbonitrile
데이터베이스 식별자
- PubChem CID
- 58762429
물성
구조 계산 물성
- XLogP
- 6.2
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,060
관련 반응
3건
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