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

• ChemBase编号: 612596
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2c(Cn3nccc3)cccc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-16-23-20(12-21(27)24-16)19-8-4-10-25(14-19)13-17-6-2-3-7-18(17)15-26-11-5-9-22-26/h2-3,5-7,9,11-12,19H,4,8,10,13-15H2,1H3,(H,23,24,27)
• InChIKey: HFAPBXIDSYPGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.675021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45889196
• LogD (pH = 7.4): 2.2207272
• Log P: 3.466909
• 摩尔折射率: 117.9335 cm^3
• 极化性: 40.430492 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: 0.92
• LOG S: -1.63
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5