5-(5-fluoro-2-methylphenyl)-2,4-dimethoxypyrimidine

• ChemBase编号: 659487
• 分子式: C13H13FN2O2
• 平均质量: 248.2529232
• 单一同位素质量: 248.09610589
• SMILES: c1(c(nc(nc1)OC)OC)c1c(ccc(c1)F)C
• Canonical SMILES: COc1nc(OC)ncc1c1cc(F)ccc1C
• InChI: InChI=1S/C13H13FN2O2/c1-8-4-5-9(14)6-10(8)11-7-15-13(18-3)16-12(11)17-2/h4-7H,1-3H3
• InChIKey: DKJTUSQTLCOTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-fluoro-2-methylphenyl)-2,4-dimethoxypyrimidine
• IUPAC传统名: 5-(5-fluoro-2-methylphenyl)-2,4-dimethoxypyrimidine
• 别名: 5-(5-fluoro-2-methylphenyl)-2,4-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3108227
• LogD (pH = 7.4): 3.3109832
• Log P: 3.310985
• 摩尔折射率: 66.302 cm^3
• 极化性: 25.956278 Å^3
• 极化表面积: 44.24 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: 0
• Log P: 3.24
• LOG S: -3.78
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3