7-methoxy-N,N-dimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 389631
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1ccccc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c1-27(2)23(28)19-12-20(26-21-11-17(29-3)9-10-18(19)21)16-13-24-22(25-14-16)15-7-5-4-6-8-15/h4-14H,1-3H3
• InChIKey: NOTJMBCGCVKUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N,N-dimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-methoxy-N,N-dimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 7-methoxy-N,N-dimethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.649002
• LogD (pH = 7.4): 3.6491065
• Log P: 3.649108
• 摩尔折射率: 122.1539 cm^3
• 极化性: 45.49709 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.51
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4