3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide

• ChemBase ID: 402378
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cnc2n1cccc2)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-27(16-19-15-25-20-4-2-3-13-28(19)20)22(30)10-12-23(11-9-21(29)26-23)14-17-5-7-18(24)8-6-17/h2-8,13,15H,9-12,14,16H2,1H3,(H,26,29)
• InChIKey: IHGKFJRFIQGYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpropanamide
• Synonyms: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.4571611
• LogD (pH = 7.4): 2.0703497
• Log P: 2.0959501
• Molar Refractivity: 117.5132 cm^3
• Polarizability: 44.851162 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.528484
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.52
• LOG S: -3.74
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1