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

• ChemBase编号: 368017
• 分子式: C13H13FN2O3
• 平均质量: 264.2523232
• 单一同位素质量: 264.09102051
• SMILES: c1(c(nc(nc1)OC)OC)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1cnc(nc1OC)OC)F
• InChI: InChI=1S/C13H13FN2O3/c1-17-8-4-5-11(14)9(6-8)10-7-15-13(19-3)16-12(10)18-2/h4-7H,1-3H3
• InChIKey: AYPCTORNHRPNLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6397784
• LogD (pH = 7.4): 2.6398911
• Log P: 2.6398926
• 摩尔折射率: 67.724 cm^3
• 极化性: 26.736147 Å^3
• 极化表面积: 53.47 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: 0
• Log P: 3.12
• LOG S: -3.79
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4