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

• ChemBase编号: 741490
• 分子式: C26H31N7O3
• 平均质量: 489.56944
• 单一同位素质量: 489.24883789
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc3c(n1C)cccc3)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H31N7O3/c1-30-20-7-4-3-6-19(20)29-23(30)17-31-12-8-21-25(22(36-2)16-24(34)33(21)15-14-31)26(35)28-9-5-11-32-13-10-27-18-32/h3-4,6-7,10,13,16,18H,5,8-9,11-12,14-15,17H2,1-2H3,(H,28,35)
• InChIKey: LHZVFRPINJKRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-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]-9-methoxy-3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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: 15.15521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5121686
• LogD (pH = 7.4): -0.2649765
• Log P: -0.16705634
• 摩尔折射率: 138.8423 cm^3
• 极化性: 53.131893 Å^3
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.39
• 极化表面积: 99.21 Å^2
• 可自由旋转的化学键: 7