6-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 674031
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1c2c(nccc2)c(cc1)OC)C)C(=O)N
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1ccc(c(=O)[nH]1)C(=O)N)C
• InChI: InChI=1S/C19H20N4O3/c1-23(11-13-6-7-15(18(20)24)19(25)22-13)10-12-5-8-16(26-2)17-14(12)4-3-9-21-17/h3-9H,10-11H2,1-2H3,(H2,20,24)(H,22,25)
• InChIKey: ZRSPJFWBBQONHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.174538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0231435
• LogD (pH = 7.4): -0.2681758
• Log P: 0.38552815
• 摩尔折射率: 100.0285 cm^3
• 极化性: 38.765514 Å^3
• 极化表面积: 97.55 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: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.63
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 6