N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 638292
• 分子式: C31H31N5O4
• 平均质量: 537.60894
• 单一同位素质量: 537.2376045
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCCCCC1)Cc1occc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C31H31N5O4/c1-39-24-12-11-22-17-23(29(33-27(22)18-24)34-13-5-2-3-6-14-34)20-35(21-25-9-8-16-40-25)30(37)26-19-32-28-10-4-7-15-36(28)31(26)38/h4,7-12,15-19H,2-3,5-6,13-14,20-21H2,1H3
• InChIKey: ISDYPTJKNLGSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.763049
• LogD (pH = 7.4): 4.2599144
• Log P: 4.272331
• 摩尔折射率: 154.1047 cm^3
• 极化性: 58.58293 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.46
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6