2,5-dioxo-6-[2-(pyridin-3-yloxy)propyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 406776
• Molecular Formular: C17H14N4O3
• Molecular Mass: 322.31806
• Monoisotopic Mass: 322.10659033
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(Oc1cnccc1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(Oc1cccnc1)C
• InChI: InChI=1S/C17H14N4O3/c1-11(24-13-3-2-5-19-9-13)10-21-6-4-15-14(17(21)23)7-12(8-18)16(22)20-15/h2-7,9,11H,10H2,1H3,(H,20,22)
• InChIKey: MWJJJUWVUDGAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-[2-(pyridin-3-yloxy)propyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-[2-(pyridin-3-yloxy)propyl]-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-[2-(pyridin-3-yloxy)propyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20437062
• LogD (pH = 7.4): -0.15100309
• Log P: -0.13638382
• Molar Refractivity: 87.4774 cm^3
• Polarizability: 32.325626 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -2.75
• Polar Surface Area: 100.77 Å^2
• Rotatable Bonds: 4