2-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine

• ChemBase编号: 469531
• 分子式: C11H9F2N3
• 平均质量: 221.2060664
• 单一同位素质量: 221.07645374
• SMILES: n1c(ncc(c1N)C)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1cnc(nc1N)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H9F2N3/c1-6-5-15-11(16-10(6)14)7-2-3-8(12)9(13)4-7/h2-5H,1H3,(H2,14,15,16)
• InChIKey: YFBAZFRVUANHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine
• 别名: 2-(3,4-difluorophenyl)-5-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7797043
• LogD (pH = 7.4): 3.033017
• Log P: 3.0374727
• 摩尔折射率: 68.6213 cm^3
• 极化性: 21.075752 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: 2.45
• LOG S: -2.91
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1