N3-methyl-1-(3-methylbutyl)-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 857390
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NCc1c(C)cccc1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)9-10-24-12-17(20(26)22-4)19(25)18(13-24)21(27)23-11-16-8-6-5-7-15(16)3/h5-8,12-14H,9-11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: GSBHWVUFVNKUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-methyl-1-(3-methylbutyl)-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-methyl-1-(3-methylbutyl)-N5-[(2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-methyl-N'-(2-methylbenzyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.513565
• LogD (pH = 7.4): 2.5135653
• Log P: 2.5135653
• Molar Refractivity: 106.5735 cm^3
• Polarizability: 40.28753 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: 1.73
• LOG S: -5.99
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6