N6-cyclopentyl-N5-ethyl-N5-[2-(1H-pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 750076
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(c1nc2nonc2nc1NC1CCCC1)CCn1cccn1
• InChI: InChI=1S/C16H22N8O/c1-2-23(10-11-24-9-5-8-17-24)16-15(18-12-6-3-4-7-12)19-13-14(20-16)22-25-21-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,18,19,21)
• InChIKey: ACTSDJNOEGYDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopentyl-N5-ethyl-N5-[2-(1H-pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-cyclopentyl-N5-ethyl-N5-[2-(pyrazol-1-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-cyclopentyl-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.551792
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2486281
• LogD (pH = 7.4): 2.2487588
• Log P: 2.2487605
• Molar Refractivity: 110.3702 cm^3
• Polarizability: 34.375065 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.84
• LOG S: -3.75
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6