4-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 607800
• 分子式: C13H14FN3
• 平均质量: 231.2687632
• 单一同位素质量: 231.11717568
• SMILES: c1(nc(cc(n1)C)CCc1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)CCc1cc(C)nc(n1)N
• InChI: InChI=1S/C13H14FN3/c1-9-7-12(17-13(15)16-9)6-5-10-3-2-4-11(14)8-10/h2-4,7-8H,5-6H2,1H3,(H2,15,16,17)
• InChIKey: IQSONVGERJMSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-2-amine
• 别名: 4-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.973652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.404015
• LogD (pH = 7.4): 2.5811322
• Log P: 2.5839462
• 摩尔折射率: 66.091 cm^3
• 极化性: 24.221544 Å^3
• 极化表面积: 51.8 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.25
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 3