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

• ChemBase ID: 583233
• Molecular Formular: C12H12FN3O2S
• Molecular Mass: 281.3059832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(4-methanesulfonylphenyl)-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-2-(4-methanesulfonylphenyl)-N-methylpyrimidin-4-amine
• Synonyms: 5-fluoro-N-methyl-2-[4-(methylsulfonyl)phenyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.39813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5777975
• LogD (pH = 7.4): 1.5845629
• Log P: 1.5846499
• Molar Refractivity: 82.8607 cm^3
• Polarizability: 27.483067 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.33
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3