N3-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 741039
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C29H34N4O3/c1-21-11-13-22(14-12-21)18-31-28(35)25-19-33(17-15-23-8-6-7-16-30-23)20-26(27(25)34)29(36)32(2)24-9-4-3-5-10-24/h6-8,11-14,16,19-20,24H,3-5,9-10,15,17-18H2,1-2H3,(H,31,35)
• InChIKey: PXHIUYRHIRKQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-N-methyl-N'-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0436535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.718448
• LogD (pH = 7.4): 3.7504542
• Log P: 3.750879
• Molar Refractivity: 140.6951 cm^3
• Polarizability: 53.70091 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -7.62
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8