N-ethyl-7-methyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 526363
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C(C)C)cc(cc2)C)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)C)c1cnc(nc1)C(C)C)C(C)C
• InChI: InChI=1S/C23H28N4O/c1-7-27(15(4)5)23(28)19-11-20(17-12-24-22(14(2)3)25-13-17)26-21-10-16(6)8-9-18(19)21/h8-15H,7H2,1-6H3
• InChIKey: SGPYVXSTDKJINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-methyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-7-methylquinoline-4-carboxamide
• 别名: N-ethyl-N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-7-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7972193
• LogD (pH = 7.4): 4.797352
• Log P: 4.7973533
• 摩尔折射率: 113.0626 cm^3
• 极化性: 45.438538 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: 3.92
• LOG S: -5.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5