1-cyclohexyl-N3-[(2,4-dimethoxyphenyl)methyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 650305
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1OC)OC)C1CCCCC1
• InChI: InChI=1S/C23H29N3O5/c1-24-22(28)18-13-26(16-7-5-4-6-8-16)14-19(21(18)27)23(29)25-12-15-9-10-17(30-2)11-20(15)31-3/h9-11,13-14,16H,4-8,12H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: NPYNCBPRCTYRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N3-[(2,4-dimethoxyphenyl)methyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclohexyl-N3-[(2,4-dimethoxyphenyl)methyl]-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-cyclohexyl-N-(2,4-dimethoxybenzyl)-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.678296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8731536
• LogD (pH = 7.4): 1.8731538
• Log P: 1.8731538
• Molar Refractivity: 117.0507 cm^3
• Polarizability: 44.700306 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -5.7
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5