1-benzyl-N3-butyl-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 546590
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCCC)C(=O)NC(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-4-5-11-22-20(26)17-13-24(12-16-9-7-6-8-10-16)14-18(19(17)25)21(27)23-15(2)3/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: NHDOACKAYGRLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-butyl-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-butyl-N5-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-butyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0278845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4865074
• LogD (pH = 7.4): 2.4865077
• Log P: 2.486508
• Molar Refractivity: 106.1511 cm^3
• Polarizability: 40.364067 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: 1.32
• LOG S: -5.94
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5