5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 820441
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1CN1Cc2[nH]cnc2CC1C(=O)O)OC
• InChI: InChI=1S/C17H21N3O4S/c1-23-14-6-16(25-3)15(24-2)4-10(14)7-20-8-12-11(18-9-19-12)5-13(20)17(21)22/h4,6,9,13H,5,7-8H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: LBPMSOZOUIDQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[2,5-dimethoxy-4-(methylthio)benzyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8647455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.44632813
• LogD (pH = 7.4): -0.96702766
• Log P: -0.34068763
• Molar Refractivity: 96.2926 cm^3
• Polarizability: 37.20821 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.07
• LOG S: -4.83
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6