1-(2-ethyl-6-methylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 721171
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)CC(C(=O)Nc2n3c(nc2)CCCC3)C1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C21H26N4O2/c1-3-15-8-6-7-14(2)20(15)25-13-16(11-19(25)26)21(27)23-18-12-22-17-9-4-5-10-24(17)18/h6-8,12,16H,3-5,9-11,13H2,1-2H3,(H,23,27)
• InChIKey: NKGABLPJSNURCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8962022
• LogD (pH = 7.4): 2.54514
• Log P: 2.5755239
• Molar Refractivity: 105.0206 cm^3
• Polarizability: 39.46638 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4