6-(dimethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 529319
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1cnc(N(C)C)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C20H22N4O2/c1-23(2)18-10-8-14(12-22-18)20(25)24(3)13-15-7-9-17(26-4)19-16(15)6-5-11-21-19/h5-12H,13H2,1-4H3
• InChIKey: UUPSHFWOVLIPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.379596
• LogD (pH = 7.4): 2.4790847
• Log P: 2.4805238
• 摩尔折射率: 102.5121 cm^3
• 极化性: 39.49933 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5