N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase ID: 843506
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n12c(cnc1cccc2)CC(=O)NCc1nc([nH]c(=O)c1)CC
• Canonical SMILES: CCc1nc(CNC(=O)Cc2cnc3n2cccc3)cc(=O)[nH]1
• InChI: InChI=1S/C16H17N5O2/c1-2-13-19-11(7-16(23)20-13)9-18-15(22)8-12-10-17-14-5-3-4-6-21(12)14/h3-7,10H,2,8-9H2,1H3,(H,18,22)(H,19,20,23)
• InChIKey: DFCNLFUPOWHMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC Traditional name: N-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide
• Synonyms: N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-imidazo[1,2-a]pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 32.055714 Å^3
• Polar Surface Area: 87.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.250457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0779588
• LogD (pH = 7.4): -0.43626538
• Log P: -0.400776
• Molar Refractivity: 86.9185 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: -2.25