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

• ChemBase ID: 701313
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C13H17N3OS/c1-2-8-18-9-6-15-13(17)11-3-4-12-14-5-7-16(12)10-11/h3-5,7,10H,2,6,8-9H2,1H3,(H,15,17)
• InChIKey: KRDLIGAUDYDVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7692652
• LogD (pH = 7.4): 1.3768473
• Log P: 1.4017873
• Molar Refractivity: 76.3592 cm^3
• Polarizability: 28.390268 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: 1.97
• LOG S: -2.8
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 6