1-[(4-ethylphenyl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 508512
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C21H26N4O2/c1-2-15-6-8-16(9-7-15)13-24-14-17(11-20(24)26)21(27)23-19-12-22-18-5-3-4-10-25(18)19/h6-9,12,17H,2-5,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: WKWFRTFCGXATLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-ethylphenyl)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(4-ethylbenzyl)-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.694291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4492905
• LogD (pH = 7.4): 2.0982327
• Log P: 2.1286173
• Molar Refractivity: 104.8144 cm^3
• Polarizability: 39.550972 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.74
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5