N-[2-(benzylsulfanyl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 517290
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCSCc1ccccc1
• InChI: InChI=1S/C17H17N3OS/c21-17(15-6-7-16-18-8-10-20(16)12-15)19-9-11-22-13-14-4-2-1-3-5-14/h1-8,10,12H,9,11,13H2,(H,19,21)
• InChIKey: QSZDCLOETDPQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-[2-(benzylthio)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2670355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.614408
• LogD (pH = 7.4): 2.2219899
• Log P: 2.2469301
• Molar Refractivity: 91.6992 cm^3
• Polarizability: 34.300346 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.75
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 6