2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-6-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 685076
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N(C(C)C)CC)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(C)cc2)c1cnc(nc1)C1CC1)C(C)C
• InChI: InChI=1S/C23H26N4O/c1-5-27(14(2)3)23(28)19-11-21(26-20-9-6-15(4)10-18(19)20)17-12-24-22(25-13-17)16-7-8-16/h6,9-14,16H,5,7-8H2,1-4H3
• InChIKey: HSIWQRHIBPQQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-6-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-N-isopropyl-6-methylquinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-N-isopropyl-6-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.326836
• LogD (pH = 7.4): 4.326918
• Log P: 4.326919
• 摩尔折射率: 111.2604 cm^3
• 极化性: 44.697212 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: 3.43
• LOG S: -4.86
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5