1-benzyl-N3-butyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 680153
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC
• InChI: InChI=1S/C20H25N3O3/c1-3-5-11-22-20(26)17-14-23(12-15-9-7-6-8-10-15)13-16(18(17)24)19(25)21-4-2/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: LKSZDFDFVNZSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0699325
• LogD (pH = 7.4): 2.0699327
• Log P: 2.0699327
• Molar Refractivity: 101.7323 cm^3
• Polarizability: 38.524033 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.01
• LOG S: -5.68
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5