5-[3-(methylsulfanyl)propyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 530580
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H21N3S/c1-20-11-5-9-19-10-8-14-15(12-19)18-16(17-14)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,17,18)
• InChIKey: HMLNDPBPYWAROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methylsulfanyl)propyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[3-(methylsulfanyl)propyl]-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[3-(methylthio)propyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.029350381
• LogD (pH = 7.4): 1.8273253
• Log P: 2.6418393
• Molar Refractivity: 97.2697 cm^3
• Polarizability: 34.1103 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: 2.85
• LOG S: -2.72
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5