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

• ChemBase ID: 328439
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCC(C)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-4-22-20(26)17-13-24(11-10-16-8-6-5-7-9-16)14-18(19(17)25)21(27)23-12-15(2)3/h5-9,13-15H,4,10-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: CJGXTODSRAJGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.154423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2789977
• LogD (pH = 7.4): 2.2789981
• Log P: 2.2789981
• Molar Refractivity: 106.3579 cm^3
• Polarizability: 40.29031 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: 1.41
• LOG S: -6.08
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6