{5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-fluorophenyl}methanol

• ChemBase编号: 749064
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: n1c(c2cc(c(cc2)F)CO)nccc1c1c(nc(cc1)C)C
• Canonical SMILES: OCc1cc(ccc1F)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H16FN3O/c1-11-3-5-15(12(2)21-11)17-7-8-20-18(22-17)13-4-6-16(19)14(9-13)10-23/h3-9,23H,10H2,1-2H3
• InChIKey: QHWHRYCTFILXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-fluorophenyl}methanol
• IUPAC传统名: {5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-fluorophenyl}methanol
• 别名: {5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-fluorophenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.36267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5068278
• LogD (pH = 7.4): 2.984498
• Log P: 2.9959574
• 摩尔折射率: 96.956 cm^3
• 极化性: 34.50392 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.8
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 3