7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)-2-(2-methylpyrimidin-5-yl)quinoline

• ChemBase编号: 628057
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CC(CCC2)C)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C
• InChI: InChI=1S/C23H26N4O/c1-14-6-5-9-27(13-14)23(28)20-10-21(18-11-24-17(4)25-12-18)26-22-16(3)15(2)7-8-19(20)22/h7-8,10-12,14H,5-6,9,13H2,1-4H3
• InChIKey: SGQGDJRNNVQDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)-2-(2-methylpyrimidin-5-yl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)-2-(2-methylpyrimidin-5-yl)quinoline
• 别名: 7,8-dimethyl-4-[(3-methylpiperidin-1-yl)carbonyl]-2-(2-methylpyrimidin-5-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.177497
• LogD (pH = 7.4): 4.177677
• Log P: 4.1776795
• 摩尔折射率: 111.6 cm^3
• 极化性: 44.61714 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.16
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2