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

• ChemBase ID: 481565
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C21H33N3O3/c1-14(2)24-12-16(19(26)22-21(3,4)5)18(25)17(13-24)20(27)23(6)15-10-8-7-9-11-15/h12-15H,7-11H2,1-6H3,(H,22,26)
• InChIKey: WYXIJUUHFJAFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.294909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5150409
• LogD (pH = 7.4): 2.5150418
• Log P: 2.5150418
• Molar Refractivity: 107.3814 cm^3
• Polarizability: 41.097874 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -5.26
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4