6-(4-methanesulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 702463
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: n1c2c([nH]c1C)cc(cn2)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1[nH]c2c(n1)ncc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H13N3O2S/c1-9-16-13-7-11(8-15-14(13)17-9)10-3-5-12(6-4-10)20(2,18)19/h3-8H,1-2H3,(H,15,16,17)
• InChIKey: RWYRTWBYEILGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methanesulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-(4-methanesulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine
• Synonyms: 2-methyl-6-[4-(methylsulfonyl)phenyl]-1H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.017498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9669493
• LogD (pH = 7.4): 0.9772091
• Log P: 0.97743475
• Molar Refractivity: 77.9649 cm^3
• Polarizability: 31.783133 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -1.95
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2