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

• ChemBase ID: 338122
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCCc1ccncc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCCc1ccncc1)C1CCCCC1
• InChI: InChI=1S/C24H32N4O3/c1-2-3-12-26-23(30)20-16-28(19-7-5-4-6-8-19)17-21(22(20)29)24(31)27-15-11-18-9-13-25-14-10-18/h9-10,13-14,16-17,19H,2-8,11-12,15H2,1H3,(H,26,30)(H,27,31)
• InChIKey: CYWTWMNLZSYLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4670887
• LogD (pH = 7.4): 2.5816479
• Log P: 2.583384
• Molar Refractivity: 120.596 cm^3
• Polarizability: 46.108067 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -7.02
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7