4-(2-fluoro-5-methylphenyl)-6-methoxypyrimidin-2-amine

• ChemBase编号: 488066
• 分子式: C12H12FN3O
• 平均质量: 233.2415832
• 单一同位素质量: 233.09644024
• SMILES: c1(nc(nc(c1)OC)N)c1c(ccc(c1)C)F
• Canonical SMILES: COc1nc(N)nc(c1)c1cc(C)ccc1F
• InChI: InChI=1S/C12H12FN3O/c1-7-3-4-9(13)8(5-7)10-6-11(17-2)16-12(14)15-10/h3-6H,1-2H3,(H2,14,15,16)
• InChIKey: GUWSQKOBFIKFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.001184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0189645
• LogD (pH = 7.4): 3.025497
• Log P: 3.025581
• 摩尔折射率: 64.1672 cm^3
• 极化性: 24.568876 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: 3.33
• LOG S: -3.75
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2