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

• ChemBase ID: 757336
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCC(C)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C18H29N3O3/c1-6-19-17(23)14-10-21(9-13(4)5)11-15(16(14)22)18(24)20-8-7-12(2)3/h10-13H,6-9H2,1-5H3,(H,19,23)(H,20,24)
• InChIKey: PGHRQUCMEDUKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1076975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8767816
• LogD (pH = 7.4): 1.876782
• Log P: 1.876782
• Molar Refractivity: 95.4125 cm^3
• Polarizability: 36.30626 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: 1.3
• LOG S: -5.2
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5