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

• ChemBase ID: 411229
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: CC(n1cc(C(=O)NCc2ccccc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)24-12-16(19(26)22-11-15-9-7-6-8-10-15)18(25)17(13-24)20(27)23-21(3,4)5/h6-10,12-14H,11H2,1-5H3,(H,22,26)(H,23,27)
• InChIKey: WRJMOPRYUBJQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.216568
• LogD (pH = 7.4): 2.2165685
• Log P: 2.2165685
• Molar Refractivity: 106.0831 cm^3
• Polarizability: 40.36414 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.37
• LOG S: -6.01
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5