4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 557455
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: n1c(nccc1c1c(nc(cc1)C)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C17H15N3O/c1-11-3-8-15(12(2)19-11)16-9-10-18-17(20-16)13-4-6-14(21)7-5-13/h3-10,21H,1-2H3
• InChIKey: NELFKJNHTIEEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenol
• 别名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.232051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8411188
• LogD (pH = 7.4): 3.3125849
• Log P: 3.3303678
• 摩尔折射率: 91.9046 cm^3
• 极化性: 33.06062 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: 3.34
• LOG S: -3.5
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 2