5-acetyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}thiophene-3-carboxamide

• ChemBase ID: 467962
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15N3O2S/c1-9(18)11-6-10(8-20-11)14(19)16-13-7-15-12-4-2-3-5-17(12)13/h6-8H,2-5H2,1H3,(H,16,19)
• InChIKey: HQHZJZXJPBKHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)thiophene-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.27
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.12

JChem

• Molar Refractivity: 77.926 cm^3
• Polarizability: 28.708609 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.042407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85953045
• LogD (pH = 7.4): 1.4960444
• Log P: 1.5247929