2-methyl-6-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 865254
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)c1cc(O)nc(n1)C)n1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-4-5-20(26-9-3-8-22-26)18(12-15)14-25-10-6-17(7-11-25)19-13-21(27)24-16(2)23-19/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3,(H,23,24,27)
• InChIKey: HPVNXLUSXDDBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.698467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5530517
• LogD (pH = 7.4): 2.2508364
• Log P: 3.7465112
• 摩尔折射率: 107.9744 cm^3
• 极化性: 41.114758 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.82
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4