2-(2-cyclopropylpyrimidin-5-yl)-4-(3,3-dimethylpyrrolidine-1-carbonyl)-8-methylquinoline

• ChemBase编号: 493597
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c1)c1cnc(nc1)C1CC1)c(ccc2)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1cnc(nc1)C1CC1)N1CCC(C1)(C)C
• InChI: InChI=1S/C24H26N4O/c1-15-5-4-6-18-19(23(29)28-10-9-24(2,3)14-28)11-20(27-21(15)18)17-12-25-22(26-13-17)16-7-8-16/h4-6,11-13,16H,7-10,14H2,1-3H3
• InChIKey: OQYDXYYCHBDQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-4-(3,3-dimethylpyrrolidine-1-carbonyl)-8-methylquinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-4-(3,3-dimethylpyrrolidine-1-carbonyl)-8-methylquinoline
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-8-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.406913
• LogD (pH = 7.4): 4.406983
• Log P: 4.406984
• 摩尔折射率: 113.7551 cm^3
• 极化性: 45.80484 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.21
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3