2,5-dioxo-6-(2-propoxypropyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 775981
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(OCCC)C
• Canonical SMILES: CC(OCCC)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C15H17N3O3/c1-3-6-21-10(2)9-18-5-4-13-12(15(18)20)7-11(8-16)14(19)17-13/h4-5,7,10H,3,6,9H2,1-2H3,(H,17,19)
• InChIKey: KLDYZDIHYYFRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-(2-propoxypropyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-(2-propoxypropyl)-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-(2-propoxypropyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2694182
• LogD (pH = 7.4): 0.25591564
• Log P: 0.26959383
• Molar Refractivity: 79.3982 cm^3
• Polarizability: 29.167297 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -2.67
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 5