2-(2,3-dimethylphenyl)-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase编号: 520127
• 分子式: C13H14FN3
• 平均质量: 231.2687632
• 单一同位素质量: 231.11717568
• SMILES: n1c(ncc(c1NC)F)c1c(c(ccc1)C)C
• Canonical SMILES: CNc1nc(ncc1F)c1cccc(c1C)C
• InChI: InChI=1S/C13H14FN3/c1-8-5-4-6-10(9(8)2)12-16-7-11(14)13(15-3)17-12/h4-7H,1-3H3,(H,15,16,17)
• InChIKey: KHBIAYRAPZNMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-5-fluoro-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-(2,3-dimethylphenyl)-5-fluoro-N-methylpyrimidin-4-amine
• 别名: 2-(2,3-dimethylphenyl)-5-fluoro-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.41239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.721261
• LogD (pH = 7.4): 3.7275538
• Log P: 3.7276347
• 摩尔折射率: 78.9395 cm^3
• 极化性: 24.96836 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.82
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 2