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

• ChemBase编号: 662378
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(cc(nc1C)C1CCN(Cc2nc3c(OC)cccc3cc2)CC1)O
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-18(12-20(26)23-14)15-8-10-25(11-9-15)13-17-7-6-16-4-3-5-19(27-2)21(16)24-17/h3-7,12,15H,8-11,13H2,1-2H3,(H,22,23,26)
• InChIKey: FBTNFDONLHGNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3891025
• LogD (pH = 7.4): 3.0237706
• Log P: 3.3696437
• 摩尔折射率: 104.4338 cm^3
• 极化性: 41.41443 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: 0.4
• LOG S: -1.19
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4