5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 609265
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCc2c(C1)nc[nH]2)OC
• InChI: InChI=1S/C16H21N3O2S/c1-20-14-7-16(22-3)15(21-2)6-11(14)8-19-5-4-12-13(9-19)18-10-17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: OFRHHCUQYIIUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[2,5-dimethoxy-4-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.04427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78194433
• LogD (pH = 7.4): 1.5789033
• Log P: 1.6461804
• Molar Refractivity: 90.6287 cm^3
• Polarizability: 34.740284 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -1.82
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5