1-(butan-2-yl)-N3-[(4-chlorophenyl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 357034
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)Cl)C(CC)C
• InChI: InChI=1S/C20H24ClN3O3/c1-4-13(3)24-11-16(19(26)22-5-2)18(25)17(12-24)20(27)23-10-14-6-8-15(21)9-7-14/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: XATAJMMBBYERFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-N3-[(4-chlorophenyl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(4-chlorophenyl)methyl]-N5-ethyl-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-sec-butyl-N-(4-chlorobenzyl)-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6459835
• LogD (pH = 7.4): 2.6459837
• Log P: 2.6459837
• Molar Refractivity: 106.3549 cm^3
• Polarizability: 40.409252 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: 1.9
• LOG S: -6.34
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5