6-methyl-4-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 514764
• 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)CC(C)C)c2c(nc(c1)c1cncnc1)ccc(c2)C
• Canonical SMILES: CC(CC1CCN(C1)C(=O)c1cc(nc2c1cc(C)cc2)c1cncnc1)C
• InChI: InChI=1S/C23H26N4O/c1-15(2)8-17-6-7-27(13-17)23(28)20-10-22(18-11-24-14-25-12-18)26-21-5-4-16(3)9-19(20)21/h4-5,9-12,14-15,17H,6-8,13H2,1-3H3
• InChIKey: CMEWAWCJLBZDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 6-methyl-4-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-2-(pyrimidin-5-yl)quinoline
• 别名: 4-[(3-isobutylpyrrolidin-1-yl)carbonyl]-6-methyl-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.998758
• LogD (pH = 7.4): 3.9988058
• Log P: 3.9988062
• 摩尔折射率: 111.084 cm^3
• 极化性: 44.779953 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4