4-(2,3-difluorophenyl)-6-methylpyrimidin-2-amine

• ChemBase编号: 642234
• 分子式: C11H9F2N3
• 平均质量: 221.2060664
• 单一同位素质量: 221.07645374
• SMILES: c1(nc(nc(c1)C)N)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1nc(N)nc(c1)c1cccc(c1F)F
• InChI: InChI=1S/C11H9F2N3/c1-6-5-9(16-11(14)15-6)7-3-2-4-8(12)10(7)13/h2-5H,1H3,(H2,14,15,16)
• InChIKey: VFEDURUSSRGJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-difluorophenyl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(2,3-difluorophenyl)-6-methylpyrimidin-2-amine
• 别名: 4-(2,3-difluorophenyl)-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.625355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3325374
• LogD (pH = 7.4): 2.3492281
• Log P: 2.3494453
• 摩尔折射率: 57.1572 cm^3
• 极化性: 21.728165 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: 2.5
• LOG S: -2.95
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1