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

• ChemBase ID: 828740
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1ccccc1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccccc2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)11-24-12-17(19(25)18(13-24)21(27)23-15(3)4)20(26)22-10-16-8-6-5-7-9-16/h5-9,12-15H,10-11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: DXXRYDTYKMQTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.966809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4069116
• LogD (pH = 7.4): 2.4069118
• Log P: 2.4069118
• Molar Refractivity: 106.0217 cm^3
• Polarizability: 40.36414 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: 1.59
• LOG S: -5.72
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5