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

• ChemBase编号: 638927
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(ncc(c1)CN1CCC(c2nc(nc(c2)O)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H25N5O/c1-15-4-3-5-19(10-15)26-14-17(12-22-26)13-25-8-6-18(7-9-25)20-11-21(27)24-16(2)23-20/h3-5,10-12,14,18H,6-9,13H2,1-2H3,(H,23,24,27)
• InChIKey: RGVWMKUBJANZCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2626843
• LogD (pH = 7.4): 3.0384927
• Log P: 3.7465112
• 摩尔折射率: 107.9744 cm^3
• 极化性: 41.11559 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