2-[4-methyl-6-(pyridin-3-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 861393
• 分子式: C16H13N3O
• 平均质量: 263.29392
• 单一同位素质量: 263.10586205
• SMILES: c1(nc(cc(n1)C)c1cnccc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1cccnc1
• InChI: InChI=1S/C16H13N3O/c1-11-9-14(12-5-4-8-17-10-12)19-16(18-11)13-6-2-3-7-15(13)20/h2-10,20H,1H3
• InChIKey: NDHMUKKWLNFJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(pyridin-3-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(pyridin-3-yl)pyrimidin-2-yl]phenol
• 别名: 2-[4-methyl-6-(3-pyridinyl)-2-pyrimidinyl]phenol

理论计算性质

JChem

• Acid pKa: 7.3094616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.100677
• LogD (pH = 7.4): 2.782846
• Log P: 3.1296399
• 摩尔折射率: 87.3131 cm^3
• 极化性: 31.301624 Å^3
• 极化表面积: 58.9 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: 2.09
• LOG S: -2.32
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 2