5-fluoro-2-(4-methanesulfonylphenyl)-N-methylpyrimidin-4-amine

• ChemBase编号: 583233
• 分子式: C12H12FN3O2S
• 平均质量: 281.3059832
• 单一同位素质量: 281.06342586
• SMILES: n1c(ncc(c1NC)F)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CNc1nc(ncc1F)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H12FN3O2S/c1-14-12-10(13)7-15-11(16-12)8-3-5-9(6-4-8)19(2,17)18/h3-7H,1-2H3,(H,14,15,16)
• InChIKey: OOPDHWKZCHIYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(4-methanesulfonylphenyl)-N-methylpyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-(4-methanesulfonylphenyl)-N-methylpyrimidin-4-amine
• 别名: 5-fluoro-N-methyl-2-[4-(methylsulfonyl)phenyl]-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.39813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5777975
• LogD (pH = 7.4): 1.5845629
• Log P: 1.5846499
• 摩尔折射率: 82.8607 cm^3
• 极化性: 27.483067 Å^3
• 极化表面积: 71.95 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.33
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3