3-methoxy-4-[[5-methyl-6-oxidanylidene-9-(phenylmethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
기본 정보
- 표준 SMILES
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)CCC(=O)N2C- InChIKey
ZMQXLAPSJVDSRK-UHFFFAOYSA-N- 분자식
- C29H35N7O3
- 평균 분자량
- 529.6 g/mol
이름 및 식별자
- 우선 이름
- 3-methoxy-4-[[5-methyl-6-oxidanylidene-9-(phenylmethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
- IUPAC
- 4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
이름 및 동의어
MLS002232306SMR001307860SCHEMBL1203506CHEMBL1714938BDBM89461cid_42610360ZMQXLAPSJVDSRK-UHFFFAOYSA-NHMS2043J033-methoxy-4-[[5-methyl-6-oxidanylidene-9-(phenylmethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide3-methoxy-4-[[5-methyl-6-oxo-9-(phenylmethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methyl-4-piperidinyl)benzamide4-(9-benzyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide4-[(9-benzyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
이름 더 보기
4-[(9-benzyl-6-keto-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide
데이터베이스 식별자
- PubChem CID
- 42610360
- ChEMBL
CHEMBL1714938
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 103 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 817
관련 반응
2건
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