N-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)methyl]methanesulfonamide

• ChemBase ID: 762054
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(CNS(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)NCc1ccc(cc1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C14H18N4O2S/c1-21(19,20)16-8-10-2-4-11(5-3-10)14-17-12-6-7-15-9-13(12)18-14/h2-5,15-16H,6-9H2,1H3,(H,17,18)
• InChIKey: DVJMAMVEAYVWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)methyl]methanesulfonamide
• IUPAC Traditional name: N-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)methyl]methanesulfonamide
• Synonyms: N-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)benzyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.212878
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8731194
• LogD (pH = 7.4): -1.1480427
• Log P: -0.30979124
• Molar Refractivity: 91.6559 cm^3
• Polarizability: 32.636936 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.33
• LOG S: -1.46
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3