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

• ChemBase编号: 503239
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc2c(nccc2)cc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H20N4O2/c1-13-22-18(12-19(25)23-13)14-6-9-24(10-7-14)20(26)16-4-5-17-15(11-16)3-2-8-21-17/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,22,23,25)
• InChIKey: XJNWXJALARJDOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7102525
• LogD (pH = 7.4): 2.7233028
• Log P: 2.7234828
• 摩尔折射率: 98.8219 cm^3
• 极化性: 38.42645 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2