9-methoxy-N-(3-methylbutyl)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 490420
• 分子式: C23H28N6O4
• 平均质量: 452.50622
• 单一同位素质量: 452.21720341
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C23H28N6O4/c1-15(2)5-8-25-22(31)21-17-6-10-27(11-12-28(17)20(30)14-18(21)33-3)23(32)16-13-19-24-7-4-9-29(19)26-16/h4,7,9,13-15H,5-6,8,10-12H2,1-3H3,(H,25,31)
• InChIKey: IWUSYGVUVJGENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methylbutyl)-7-oxo-3-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.04528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31604555
• LogD (pH = 7.4): 0.31604716
• Log P: 0.3160472
• 摩尔折射率: 134.9971 cm^3
• 极化性: 45.93364 Å^3
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -5.02
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 4