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

• ChemBase编号: 557420
• 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)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-19(11-20(26)23-14)16-7-5-9-25(12-16)13-17-10-15-6-3-4-8-18(15)24-21(17)27-2/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: YVZQSWYISPIGJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5446615
• LogD (pH = 7.4): 3.3137627
• Log P: 3.982848
• 摩尔折射率: 105.1155 cm^3
• 极化性: 41.41032 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: 1.53
• LOG S: -2.16
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4