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

• ChemBase ID: 478201
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H25N3O3/c1-27(14-18-8-4-2-5-9-18)25(31)22-17-28(15-19-10-6-3-7-11-19)16-21(23(22)29)24(30)26-20-12-13-20/h2-11,16-17,20H,12-15H2,1H3,(H,26,30)
• InChIKey: AJILLVYTVYRHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8029392
• LogD (pH = 7.4): 2.8029394
• Log P: 2.8029394
• Molar Refractivity: 119.8306 cm^3
• Polarizability: 45.54274 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: 1.13
• LOG S: -5.84
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7