N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 397260
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C(C)C)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H35N5O3/c1-20(2)22-7-5-21(6-8-22)18-30-13-9-23-26(24(35-3)17-25(33)32(23)16-15-30)27(34)29-10-4-12-31-14-11-28-19-31/h5-8,11,14,17,19-20H,4,9-10,12-13,15-16,18H2,1-3H3,(H,29,34)
• InChIKey: ZDJULFGZBJAANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-3-[(4-isopropylphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-3-(4-isopropylbenzyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.241136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0664059
• LogD (pH = 7.4): 1.0501913
• Log P: 1.4948521
• 摩尔折射率: 139.8989 cm^3
• 极化性: 52.500004 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.19
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7