4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline

• ChemBase编号: 529797
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnc(nc1)C(C)C)N1CC(CC1)(C)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnc(nc1)C(C)C)N1CCC(C1)(C)C
• InChI: InChI=1S/C23H26N4O/c1-15(2)21-24-12-16(13-25-21)20-11-18(17-7-5-6-8-19(17)26-20)22(28)27-10-9-23(3,4)14-27/h5-8,11-13,15H,9-10,14H2,1-4H3
• InChIKey: KMCQWXJHPWHIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(2-isopropylpyrimidin-5-yl)quinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-2-(2-isopropylpyrimidin-5-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.377533
• LogD (pH = 7.4): 4.37761
• Log P: 4.377611
• 摩尔折射率: 110.5161 cm^3
• 极化性: 44.779755 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: 3.72
• LOG S: -5.11
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3