4-(2-fluoro-5-methoxyphenyl)-6-methylpyrimidin-2-amine

• ChemBase编号: 645249
• 分子式: C12H12FN3O
• 平均质量: 233.2415832
• 单一同位素质量: 233.09644024
• SMILES: c1(nc(nc(c1)C)N)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1cc(C)nc(n1)N)F
• InChI: InChI=1S/C12H12FN3O/c1-7-5-11(16-12(14)15-7)9-6-8(17-2)3-4-10(9)13/h3-6H,1-2H3,(H2,14,15,16)
• InChIKey: CGKWMLOBRBBBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methoxyphenyl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(2-fluoro-5-methoxyphenyl)-6-methylpyrimidin-2-amine
• 别名: 4-(2-fluoro-5-methoxyphenyl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.627054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0313375
• LogD (pH = 7.4): 2.048844
• Log P: 2.049072
• 摩尔折射率: 63.404 cm^3
• 极化性: 24.565445 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.06
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2