8-methyl-4-(2-methylpiperidine-1-carbonyl)-2-(2-methylpyrimidin-5-yl)quinoline

• ChemBase编号: 401738
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C)c(ccc2)C)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)C
• InChI: InChI=1S/C22H24N4O/c1-14-7-6-9-18-19(22(27)26-10-5-4-8-15(26)2)11-20(25-21(14)18)17-12-23-16(3)24-13-17/h6-7,9,11-13,15H,4-5,8,10H2,1-3H3
• InChIKey: QWPUVVHLBZTHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-(2-methylpiperidine-1-carbonyl)-2-(2-methylpyrimidin-5-yl)quinoline
• IUPAC传统名: 8-methyl-4-(2-methylpiperidine-1-carbonyl)-2-(2-methylpyrimidin-5-yl)quinoline
• 别名: 8-methyl-4-[(2-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): 3.7073402
• LogD (pH = 7.4): 3.707465
• Log P: 3.7074666
• 摩尔折射率: 106.506 cm^3
• 极化性: 42.85273 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: 3.33
• LOG S: -4.67
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2