{2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methanol

• ChemBase编号: 566468
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: n1c(c2c(CO)cccc2)nccc1c1c(nc(cc1)C)C
• Canonical SMILES: OCc1ccccc1c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H17N3O/c1-12-7-8-15(13(2)20-12)17-9-10-19-18(21-17)16-6-4-3-5-14(16)11-22/h3-10,22H,11H2,1-2H3
• InChIKey: WNMHHBHRMINWPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.52
• LOG S: -3.48
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 96.7396 cm^3
• 极化性: 34.92124 Å^3
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.031259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3599916
• LogD (pH = 7.4): 2.8375297
• Log P: 2.8489866