2-cyclopropyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 449450
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C21H22N4O2/c1-13-17(11-23-20(24-13)14-6-7-14)21(26)25(2)12-15-8-9-18(27-3)19-16(15)5-4-10-22-19/h4-5,8-11,14H,6-7,12H2,1-3H3
• InChIKey: XTWDZZMXFVZTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4029386
• LogD (pH = 7.4): 2.4034603
• Log P: 2.4034667
• 摩尔折射率: 103.2063 cm^3
• 极化性: 40.26709 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: 0.93
• LOG S: -2.64
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5