5-(4-methanesulfonylphenyl)-2,3-dimethylpyrazine

• ChemBase ID: 577363
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: S(=O)(=O)(c1ccc(c2nc(c(nc2)C)C)cc1)C
• Canonical SMILES: Cc1ncc(nc1C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H14N2O2S/c1-9-10(2)15-13(8-14-9)11-4-6-12(7-5-11)18(3,16)17/h4-8H,1-3H3
• InChIKey: LRJHCWDUXHKXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonylphenyl)-2,3-dimethylpyrazine
• IUPAC Traditional name: 5-(4-methanesulfonylphenyl)-2,3-dimethylpyrazine
• Synonyms: 2,3-dimethyl-5-[4-(methylsulfonyl)phenyl]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.683962
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.674003
• LogD (pH = 7.4): 0.67402524
• Log P: 0.67402554
• Molar Refractivity: 69.695 cm^3
• Polarizability: 28.993498 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -1.9
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2