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

• ChemBase ID: 556681
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15N3O2S/c1-9(18)10-5-6-11(20-10)14(19)16-13-8-15-12-4-2-3-7-17(12)13/h5-6,8H,2-4,7H2,1H3,(H,16,19)
• InChIKey: BOVLDGMEOBREDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9973897
• LogD (pH = 7.4): 1.6287783
• Log P: 1.6572324
• Molar Refractivity: 77.7101 cm^3
• Polarizability: 28.712746 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.21
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3