N3-(butan-2-yl)-1-cyclopentyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 459436
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCCC(C)C)C1CCCC1)C
• InChI: InChI=1S/C21H33N3O3/c1-5-15(4)23-21(27)18-13-24(16-8-6-7-9-16)12-17(19(18)25)20(26)22-11-10-14(2)3/h12-16H,5-11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: JLPPMJIWOXCHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(butan-2-yl)-1-cyclopentyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclopentyl-N3-(3-methylbutyl)-4-oxo-N5-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(sec-butyl)-1-cyclopentyl-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9262776
• LogD (pH = 7.4): 2.926278
• Log P: 2.926278
• Molar Refractivity: 107.0243 cm^3
• Polarizability: 41.097874 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: 2.15
• LOG S: -6.52
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6