1,N3-dibenzyl-N5-ethyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 607899
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H25N3O3/c1-3-25-23(29)20-16-27(15-19-12-8-5-9-13-19)17-21(22(20)28)24(30)26(2)14-18-10-6-4-7-11-18/h4-13,16-17H,3,14-15H2,1-2H3,(H,25,29)
• InChIKey: IQMXQACYAAAZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,N3-dibenzyl-N5-ethyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1,N3-dibenzyl-N5-ethyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N,1-dibenzyl-N'-ethyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.276227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6941826
• LogD (pH = 7.4): 2.6941829
• Log P: 2.6941829
• Molar Refractivity: 117.368 cm^3
• Polarizability: 44.4299 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -5.56
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6