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

• ChemBase ID: 674269
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CC1)NC1CCCCCCC1
• InChI: InChI=1S/C25H32N4O3/c30-23-21(24(31)27-19-9-4-2-1-3-5-10-19)16-29(15-13-18-8-6-7-14-26-18)17-22(23)25(32)28-20-11-12-20/h6-8,14,16-17,19-20H,1-5,9-13,15H2,(H,27,31)(H,28,32)
• InChIKey: HDSFVEJKJBDJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.699015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6115797
• LogD (pH = 7.4): 2.6435854
• Log P: 2.6440103
• Molar Refractivity: 122.5578 cm^3
• Polarizability: 47.14817 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -6.97
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7