N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 623998
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H20N4O2/c1-20-17-11-13(8-10-21-17)19(24)23(2)12-14-6-7-16(25-3)18-15(14)5-4-9-22-18/h4-11H,12H2,1-3H3,(H,20,21)
• InChIKey: ZIJAPAUCAKYPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.756016
• LogD (pH = 7.4): 1.8440044
• Log P: 1.845258
• 摩尔折射率: 98.2773 cm^3
• 极化性: 37.656418 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.74
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5