6-{1-[(2-methoxyquinolin-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 709754
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-19(12-20(26)23-14)15-7-9-25(10-8-15)13-17-11-16-5-3-4-6-18(16)24-21(17)27-2/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,22,23,26)
• InChIKey: UVYKEQVJJOSPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-methoxyquinolin-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2-methoxyquinolin-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-methoxy-3-quinolinyl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.694099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3323469
• LogD (pH = 7.4): 3.1108096
• Log P: 3.8369083
• 摩尔折射率: 105.2695 cm^3
• 极化性: 41.410713 Å^3
• 极化表面积: 71.37 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.8
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4