[2-fluoro-5-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol

• ChemBase编号: 549346
• 分子式: C15H17FN2O
• 平均质量: 260.3066832
• 单一同位素质量: 260.13249139
• SMILES: n1c(c2cc(c(cc2)F)CO)cc(nc1CCC)C
• Canonical SMILES: CCCc1nc(C)cc(n1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C15H17FN2O/c1-3-4-15-17-10(2)7-14(18-15)11-5-6-13(16)12(8-11)9-19/h5-8,19H,3-4,9H2,1-2H3
• InChIKey: OYBPGLVIERXTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-fluoro-5-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol
• IUPAC传统名: [2-fluoro-5-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol
• 别名: [2-fluoro-5-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.424768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2486498
• LogD (pH = 7.4): 3.2547874
• Log P: 3.2548661
• 摩尔折射率: 72.9626 cm^3
• 极化性: 28.798368 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