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

• ChemBase ID: 787635
• Molecular Formular: C24H32N4O3S
• Molecular Mass: 456.60088
• Monoisotopic Mass: 456.2195119
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCCSC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CSCCNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C24H32N4O3S/c1-32-14-13-26-23(30)20-16-28(15-19-11-7-8-12-25-19)17-21(22(20)29)24(31)27-18-9-5-3-2-4-6-10-18/h7-8,11-12,16-18H,2-6,9-10,13-15H2,1H3,(H,26,30)(H,27,31)
• InChIKey: UQXRICFNZBPQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7164128
• LogD (pH = 7.4): 2.7335787
• Log P: 2.7338023
• Molar Refractivity: 127.7731 cm^3
• Polarizability: 49.170532 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -6.99
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7