3-(4-methanesulfonylphenyl)-6-methylpyridin-2-amine

• ChemBase ID: 727577
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: S(=O)(=O)(c1ccc(c2c(nc(cc2)C)N)cc1)C
• Canonical SMILES: Cc1ccc(c(n1)N)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H14N2O2S/c1-9-3-8-12(13(14)15-9)10-4-6-11(7-5-10)18(2,16)17/h3-8H,1-2H3,(H2,14,15)
• InChIKey: BQPRSRDRDJBESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenyl)-6-methylpyridin-2-amine
• IUPAC Traditional name: 3-(4-methanesulfonylphenyl)-6-methylpyridin-2-amine
• Synonyms: 6-methyl-3-[4-(methylsulfonyl)phenyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.694149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37654418
• LogD (pH = 7.4): 0.9308995
• Log P: 1.140009
• Molar Refractivity: 72.6463 cm^3
• Polarizability: 29.258667 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.15
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2