[2-fluoro-5-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methanol

• ChemBase编号: 450862
• 分子式: C15H17FN2O
• 平均质量: 260.3066832
• 单一同位素质量: 260.13249139
• SMILES: c1(nc(ncc1CCC)C)c1cc(c(cc1)F)CO
• Canonical SMILES: CCCc1cnc(nc1c1ccc(c(c1)CO)F)C
• InChI: InChI=1S/C15H17FN2O/c1-3-4-12-8-17-10(2)18-15(12)11-5-6-14(16)13(7-11)9-19/h5-8,19H,3-4,9H2,1-2H3
• InChIKey: YEMHZSKTURLLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-fluoro-5-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methanol
• IUPAC传统名: [2-fluoro-5-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methanol
• 别名: [2-fluoro-5-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.425322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.324026
• LogD (pH = 7.4): 3.3251996
• Log P: 3.3252146
• 摩尔折射率: 73.3864 cm^3
• 极化性: 28.799244 Å^3
• 极化表面积: 46.01 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.92
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 4