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

• ChemBase编号: 428798
• 分子式: C12H12FN3
• 平均质量: 217.2421832
• 单一同位素质量: 217.10152562
• SMILES: c1(nc(nc(c1)C)N)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)c1cc(C)nc(n1)N)F
• InChI: InChI=1S/C12H12FN3/c1-7-3-4-10(13)9(5-7)11-6-8(2)15-12(14)16-11/h3-6H,1-2H3,(H2,14,15,16)
• InChIKey: HTQTXMZLNPKPTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.636225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.698109
• LogD (pH = 7.4): 2.7198799
• Log P: 2.7201648
• 摩尔折射率: 61.982 cm^3
• 极化性: 23.807201 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.44
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1