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

• ChemBase编号: 756714
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)CC(C)C)cc(cc2)C
• Canonical SMILES: CC(Cc1ncc(cn1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H26N4O/c1-15(2)10-22-24-13-17(14-25-22)20-12-19(23(28)27-8-4-5-9-27)18-7-6-16(3)11-21(18)26-20/h6-7,11-15H,4-5,8-10H2,1-3H3
• InChIKey: ZRDUIULDEKBEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(2-methylpropyl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 7-methyl-2-[2-(2-methylpropyl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-isobutylpyrimidin-5-yl)-7-methyl-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.253727
• LogD (pH = 7.4): 4.253871
• Log P: 4.253873
• 摩尔折射率: 111.2627 cm^3
• 极化性: 44.697723 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: 3.71
• LOG S: -5.1
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4