2-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-8-ol

• ChemBase编号: 642430
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2nc3c(O)cccc3cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C21H25N5O/c1-3-16-13-22-15(2)23-21(16)26-11-9-25(10-12-26)14-18-8-7-17-5-4-6-19(27)20(17)24-18/h4-8,13,27H,3,9-12,14H2,1-2H3
• InChIKey: AWHQVYFRELEELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-8-ol
• 别名: 2-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.315906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3802345
• LogD (pH = 7.4): 3.8278363
• Log P: 3.8906066
• 摩尔折射率: 107.7737 cm^3
• 极化性: 41.88156 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.88
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4