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

• ChemBase ID: 832047
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(n1cc(C(=O)N(Cc2ccccc2)C)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)25-13-17(20(27)23-22(3,4)5)19(26)18(14-25)21(28)24(6)12-16-10-8-7-9-11-16/h7-11,13-15H,12H2,1-6H3,(H,23,27)
• InChIKey: FYEBPEZOQUTZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.440244
• LogD (pH = 7.4): 2.4402444
• Log P: 2.4402444
• Molar Refractivity: 110.9798 cm^3
• Polarizability: 42.20468 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -5.2
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5