2-[4-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 547226
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c1(nc(c2cn(nc2)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1cnn(c1)C
• InChI: InChI=1S/C15H14N4O/c1-10-7-13(11-8-16-19(2)9-11)18-15(17-10)12-5-3-4-6-14(12)20/h3-9,20H,1-2H3
• InChIKey: UCZBXFWKTWBAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3080254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6993587
• LogD (pH = 7.4): 2.3590648
• Log P: 2.7061338
• 摩尔折射率: 98.3734 cm^3
• 极化性: 30.736307 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.09
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2