2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 735307
• 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)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H20N4O2/c1-4-17-21-10-14(11-22-17)19(24)23(2)12-13-7-8-16(25-3)18-15(13)6-5-9-20-18/h5-11H,4,12H2,1-3H3
• InChIKey: LFLFGOSSIGVGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.136066
• LogD (pH = 7.4): 2.136506
• Log P: 2.1365118
• 摩尔折射率: 95.8425 cm^3
• 极化性: 37.390915 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.2
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5