N3-benzyl-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 641653
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCc1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-4-21-19(25)16-12-23(11-14(2)3)13-17(18(16)24)20(26)22-10-15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: OZHJAHAXZFKYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N5-ethyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N'-ethyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9903367
• LogD (pH = 7.4): 1.9903369
• Log P: 1.9903369
• Molar Refractivity: 101.6029 cm^3
• Polarizability: 38.524105 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.28
• LOG S: -5.44
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5