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

• ChemBase编号: 487418
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c1)c1cnc(nc1)CC)c(ccc2)C
• Canonical SMILES: CCc1ncc(cn1)c1cc(C(=O)N2CCC(C2)(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H26N4O/c1-5-20-24-12-16(13-25-20)19-11-18(17-8-6-7-15(2)21(17)26-19)22(28)27-10-9-23(3,4)14-27/h6-8,11-13H,5,9-10,14H2,1-4H3
• InChIKey: HBZDJHVXRUIYIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.340659
• LogD (pH = 7.4): 4.3407555
• Log P: 4.3407564
• 摩尔折射率: 110.9828 cm^3
• 极化性: 44.698967 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: 3.82
• LOG S: -5.19
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3