2,5-dioxo-6-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 506483
• Molecular Formular: C16H10N6O2
• Molecular Mass: 318.2896
• Monoisotopic Mass: 318.08652359
• SMILES: c12c(=O)n(Cc3c4n(nc3)cccn4)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cnn2c1nccc2
• InChI: InChI=1S/C16H10N6O2/c17-7-10-6-12-13(20-15(10)23)2-5-21(16(12)24)9-11-8-19-22-4-1-3-18-14(11)22/h1-6,8H,9H2,(H,20,23)
• InChIKey: SJBRUEGHKFYFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57533026
• LogD (pH = 7.4): -0.5888185
• Log P: -0.5751361
• Molar Refractivity: 96.9915 cm^3
• Polarizability: 30.9426 Å^3
• Polar Surface Area: 103.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.76
• LOG S: -1.59
• Polar Surface Area: 108.84 Å^2
• Rotatable Bonds: 2