2-methyl-6-[1-(4-methylquinolin-2-yl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 402248
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-13-11-19(23-17-6-4-3-5-16(13)17)24-9-7-15(8-10-24)18-12-20(25)22-14(2)21-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,21,22,25)
• InChIKey: MPFRLAGPEPTXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(4-methylquinolin-2-yl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(4-methylquinolin-2-yl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(4-methyl-2-quinolinyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

Provided by Chembridge

• Log P: 1.15
• LOG S: -2.62
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 99.7334 cm^3
• 极化性: 38.429657 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.693349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7160177
• LogD (pH = 7.4): 4.7382836
• Log P: 4.8032227