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

• ChemBase ID: 767963
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: c12nc(c(nc1non2)NCc1cn(nc1)CC)N1CCCCC1
• Canonical SMILES: CCn1ncc(c1)CNc1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C15H20N8O/c1-2-23-10-11(9-17-23)8-16-14-15(22-6-4-3-5-7-22)19-13-12(18-14)20-24-21-13/h9-10H,2-8H2,1H3,(H,16,18,20)
• InChIKey: YMTLDOMGNUTGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(1-piperidinyl)[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): 1.6671017
• LogD (pH = 7.4): 1.6671761
• Log P: 1.6671771
• Molar Refractivity: 106.6226 cm^3
• Polarizability: 32.54172 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: 3.91
• LOG S: -4.63
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 4