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

• ChemBase编号: 495215
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C20H21N5O2/c1-14-22-17(12-19(26)23-14)15-6-4-10-24(13-15)20(27)16-7-2-3-8-18(16)25-11-5-9-21-25/h2-3,5,7-9,11-12,15H,4,6,10,13H2,1H3,(H,22,23,26)
• InChIKey: AMHWIBVFQHHMKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.709442
• LogD (pH = 7.4): 2.7094977
• Log P: 2.7095094
• 摩尔折射率: 103.1083 cm^3
• 极化性: 38.898483 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: 0.25
• LOG S: -3.37
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3