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

• ChemBase编号: 465596
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H21N5O2/c1-13-22-18(11-19(26)23-13)16-3-2-10-25(12-16)20(27)15-6-4-14(5-7-15)17-8-9-21-24-17/h4-9,11,16H,2-3,10,12H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: IPCRNBLYAKBHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[4-(1H-pyrazol-3-yl)benzoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.996399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0662541
• LogD (pH = 7.4): 3.0664012
• Log P: 3.0664139
• 摩尔折射率: 103.1982 cm^3
• 极化性: 39.567142 Å^3
• 极化表面积: 95.0 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: 2
• Log P: -0.17
• LOG S: -3.02
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3