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

• ChemBase编号: 856771
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cc(Cn3nccc3)ccc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-16-23-20(13-21(27)24-16)19-6-10-25(11-7-19)14-17-4-2-5-18(12-17)15-26-9-3-8-22-26/h2-5,8-9,12-13,19H,6-7,10-11,14-15H2,1H3,(H,23,24,27)
• InChIKey: ASJFJUAZMACYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.696162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31334472
• LogD (pH = 7.4): 2.0752933
• Log P: 3.320969
• 摩尔折射率: 118.0875 cm^3
• 极化性: 40.430645 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.44
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5