4-(3,4-dimethylphenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 489028
• Molecular Formular: C18H25N3S
• Molecular Mass: 315.4762
• Monoisotopic Mass: 315.17691882
• SMILES: c12C(c3cc(c(cc3)C)C)N(CCc1[nH]cn2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1c1ccc(c(c1)C)C)nc[nH]2
• InChI: InChI=1S/C18H25N3S/c1-13-5-6-15(11-14(13)2)18-17-16(19-12-20-17)7-9-21(18)8-4-10-22-3/h5-6,11-12,18H,4,7-10H2,1-3H3,(H,19,20)
• InChIKey: AVUUVCPPKURVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(3,4-dimethylphenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(3,4-dimethylphenyl)-5-[3-(methylthio)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.939177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.967997
• LogD (pH = 7.4): 3.40551
• Log P: 3.580341
• Molar Refractivity: 96.6084 cm^3
• Polarizability: 36.949356 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -4.12
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5