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

• ChemBase ID: 342561
• Molecular Formular: C26H36N4O3
• Molecular Mass: 452.58904
• Monoisotopic Mass: 452.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C)C
• InChI: InChI=1S/C26H36N4O3/c1-19(2)29(3)26(33)23-18-30(16-14-20-11-9-10-15-27-20)17-22(24(23)31)25(32)28-21-12-7-5-4-6-8-13-21/h9-11,15,17-19,21H,4-8,12-14,16H2,1-3H3,(H,28,32)
• InChIKey: OQOWKJVOHILDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.143074
• LogD (pH = 7.4): 3.17508
• Log P: 3.175505
• Molar Refractivity: 129.4107 cm^3
• Polarizability: 49.713337 Å^3
• Polar Surface Area: 82.61 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: 1.61
• LOG S: -6.35
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6