6-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 644171
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2nc3c(OC)cccc3cc2)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-18(11-20(26)23-14)16-6-4-10-25(12-16)13-17-9-8-15-5-3-7-19(27-2)21(15)24-17/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: IJAKZYYWZBWTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(8-methoxy-2-quinolinyl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6159418
• LogD (pH = 7.4): 3.2135358
• Log P: 3.5155833
• 摩尔折射率: 104.2798 cm^3
• 极化性: 41.414036 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: 0.81
• LOG S: -1.54
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4