N5-tert-butyl-1-cyclohexyl-N3-[(3-methoxyphenyl)methyl]-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 401735
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C26H35N3O4/c1-26(2,3)27-24(31)21-16-29(19-11-7-6-8-12-19)17-22(23(21)30)25(32)28(4)15-18-10-9-13-20(14-18)33-5/h9-10,13-14,16-17,19H,6-8,11-12,15H2,1-5H3,(H,27,31)
• InChIKey: JJDOMSBQYMIPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-tert-butyl-1-cyclohexyl-N3-[(3-methoxyphenyl)methyl]-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-tert-butyl-1-cyclohexyl-N3-[(3-methoxyphenyl)methyl]-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-(tert-butyl)-1-cyclohexyl-N-(3-methoxybenzyl)-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3084602
• LogD (pH = 7.4): 3.3084607
• Log P: 3.3084607
• Molar Refractivity: 129.2898 cm^3
• Polarizability: 49.521484 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -6.2
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6