2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 374863
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(nc(cc1O)CN1CCC(c3nc(nc(c3)O)C)CC1)ccc(c2)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H24N4O2/c1-13-3-4-18-17(9-13)20(26)10-16(24-18)12-25-7-5-15(6-8-25)19-11-21(27)23-14(2)22-19/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,24,26)(H,22,23,27)
• InChIKey: YQJXCVYPSCNJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.247279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1055222
• LogD (pH = 7.4): 3.577335
• Log P: 3.7860842
• 摩尔折射率: 104.9927 cm^3
• 极化性: 41.256344 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.1
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3