N3-cyclooctyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 757845
• Molecular Formular: C28H41N5O3
• Molecular Mass: 495.65684
• Monoisotopic Mass: 495.3209402
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCC(CN(C)C)(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CN(CC(CNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)(C)C)C
• InChI: InChI=1S/C28H41N5O3/c1-28(2,20-32(3)4)19-30-26(35)23-17-33(16-22-14-10-11-15-29-22)18-24(25(23)34)27(36)31-21-12-8-6-5-7-9-13-21/h10-11,14-15,17-18,21H,5-9,12-13,16,19-20H2,1-4H3,(H,30,35)(H,31,36)
• InChIKey: AVIZYFCZNVKKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874834
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.005326891
• LogD (pH = 7.4): 1.7488929
• Log P: 2.9917126
• Molar Refractivity: 142.291 cm^3
• Polarizability: 54.99612 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -5.5
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8