2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-7-methoxy-N-methylquinoline-4-carboxamide

• ChemBase编号: 840772
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(CC)C)c2c(nc(c1)c1cnc(nc1)C1CC1)cc(cc2)OC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)OC)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C21H22N4O2/c1-4-25(2)21(26)17-10-18(14-11-22-20(23-12-14)13-5-6-13)24-19-9-15(27-3)7-8-16(17)19/h7-13H,4-6H2,1-3H3
• InChIKey: HRCPWGDWMVGGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-7-methoxy-N-methylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-7-methoxy-N-methylquinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-7-methoxy-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8706238
• LogD (pH = 7.4): 2.870748
• Log P: 2.8707495
• 摩尔折射率: 103.515 cm^3
• 极化性: 41.727142 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: 2.31
• LOG S: -3.82
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5