N3-cyclopentyl-1-(2-methylpropyl)-N5-[3-(methylsulfanyl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 506022
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCCSC)C(=O)NC1CCCC1
• Canonical SMILES: CSCCCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H31N3O3S/c1-14(2)11-23-12-16(19(25)21-9-6-10-27-3)18(24)17(13-23)20(26)22-15-7-4-5-8-15/h12-15H,4-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: AFHZGKNPSJOFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclopentyl-1-(2-methylpropyl)-N5-[3-(methylsulfanyl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclopentyl-1-(2-methylpropyl)-N5-[3-(methylsulfanyl)propyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclopentyl-1-isobutyl-N'-[3-(methylthio)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2719934
• LogD (pH = 7.4): 2.271994
• Log P: 2.271994
• Molar Refractivity: 110.4922 cm^3
• Polarizability: 42.32289 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -6.39
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7