2-(2-cyclopropylpyrimidin-5-yl)-N,N-diethyl-7,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 402929
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c1)c1cnc(nc1)C1CC1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C1CC1)CC
• InChI: InChI=1S/C23H26N4O/c1-5-27(6-2)23(28)19-11-20(17-12-24-22(25-13-17)16-8-9-16)26-21-15(4)14(3)7-10-18(19)21/h7,10-13,16H,5-6,8-9H2,1-4H3
• InChIKey: DBMNWOGYNWMYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N-diethyl-7,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N-diethyl-7,8-dimethylquinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N-diethyl-7,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.416106
• LogD (pH = 7.4): 4.41623
• Log P: 4.4162316
• 摩尔折射率: 111.8828 cm^3
• 极化性: 44.616405 Å^3
• 极化表面积: 58.98 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: 3.57
• LOG S: -4.98
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5