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

• ChemBase编号: 442683
• 分子式: C25H29N7O3
• 平均质量: 475.54286
• 单一同位素质量: 475.23318782
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc3c([nH]1)cccc3)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29N7O3/c1-35-21-16-23(33)32-15-14-30(17-22-28-18-6-2-3-7-19(18)29-22)13-8-20(32)24(21)25(34)26-9-4-11-31-12-5-10-27-31/h2-3,5-7,10,12,16H,4,8-9,11,13-15,17H2,1H3,(H,26,34)(H,28,29)
• InChIKey: YMSHDDXZQJDYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-9-methoxy-7-oxo-N-[3-(pyrazol-1-yl)propyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 11.480324
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7278092
• LogD (pH = 7.4): -0.08737837
• Log P: -0.06807839
• 摩尔折射率: 144.9975 cm^3
• 极化性: 51.365757 Å^3
• 极化表面积: 108.38 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: 7
• 质子供体: 2
• Log P: 1.35
• LOG S: -4.5
• 极化表面积: 110.07 Å^2
• 可自由旋转的化学键: 7