기본 정보
- 표준 SMILES
COc1ccc(Cn2nc(N3CCCN(C(=O)OC(C)(C)C)CC3)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1- InChIKey
KTPALRBXVVCDJB-UHFFFAOYSA-N- 분자식
- C41H40F2N8O6
- 평균 분자량
- 778.8 g/mol
이름 및 식별자
- 우선 이름
- tert-butyl 4-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-5-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1,4-diazepane-1-carboxylate
- IUPAC
- tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-1,4-diazepane-1-carboxylate
이름 및 동의어
SCHEMBL3099944KTPALRBXVVCDJB-UHFFFAOYSA-Ntert-butyl 4-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-5-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1,4-diazepane-1-carboxylatetert-butyl 4-(4-(2-fluoro-4-(2-(4-fluorophenyl)-3-oxo-2,3-dihydropyridazine-4-carboxamido)phenoxy)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1,4-diazepane-1-carboxylate
데이터베이스 식별자
- PubChem CID
- 68511540
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,470
관련 반응
4건
화합물 노트
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