[5-(2,6-dimethoxypyrimidin-4-yl)-2-fluorophenyl]methanol

• ChemBase编号: 494786
• 分子式: C13H13FN2O3
• 平均质量: 264.2523232
• 单一同位素质量: 264.09102051
• SMILES: n1c(nc(cc1OC)c1cc(c(cc1)F)CO)OC
• Canonical SMILES: COc1nc(OC)nc(c1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C13H13FN2O3/c1-18-12-6-11(15-13(16-12)19-2)8-3-4-10(14)9(5-8)7-17/h3-6,17H,7H2,1-2H3
• InChIKey: DQIQSFQIXSBFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(2,6-dimethoxypyrimidin-4-yl)-2-fluorophenyl]methanol
• IUPAC传统名: [5-(2,6-dimethoxypyrimidin-4-yl)-2-fluorophenyl]methanol
• 别名: [5-(2,6-dimethoxypyrimidin-4-yl)-2-fluorophenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.416134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.415933
• LogD (pH = 7.4): 2.4160626
• Log P: 2.4160643
• 摩尔折射率: 67.7047 cm^3
• 极化性: 26.666824 Å^3
• 极化表面积: 64.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.48
• 极化表面积: 64.47 Å^2
• 可自由旋转的化学键: 4