2-methyl-6-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 502790
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O2/c1-14-22-18(13-19(26)23-14)15-6-10-24(11-7-15)20(27)16-4-2-5-17(12-16)25-9-3-8-21-25/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,22,23,26)
• InChIKey: LUJABJASGDKMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[3-(1H-pyrazol-1-yl)benzoyl]-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): 2.5635006
• LogD (pH = 7.4): 2.5635583
• Log P: 2.5635698
• 摩尔折射率: 103.2623 cm^3
• 极化性: 38.893734 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.01
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3