6-(azepan-1-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 855089
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c12nc(c(nc1non2)NCc1cn(nc1)CC)N1CCCCCC1
• Canonical SMILES: CCn1ncc(c1)CNc1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C16H22N8O/c1-2-24-11-12(10-18-24)9-17-15-16(23-7-5-3-4-6-8-23)20-14-13(19-15)21-25-22-14/h10-11H,2-9H2,1H3,(H,17,19,21)
• InChIKey: MQGAMPFIWVQLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(azepan-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(1-azepanyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.575161
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1116703
• LogD (pH = 7.4): 2.1117449
• Log P: 2.1117458
• Molar Refractivity: 111.2236 cm^3
• Polarizability: 34.371113 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.47
• LOG S: -4.4
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 4