N5-cyclopentyl-N6-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 418440
• Molecular Formular: C13H20N6O2
• Molecular Mass: 292.3369
• Monoisotopic Mass: 292.16477391
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C13H20N6O2/c1-20-8-4-7-14-10-11(15-9-5-2-3-6-9)17-13-12(16-10)18-21-19-13/h9H,2-8H2,1H3,(H,14,16,18)(H,15,17,19)
• InChIKey: PWTPOABDYUVAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.593988
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0400751
• LogD (pH = 7.4): 1.04009
• Log P: 1.0400902
• Molar Refractivity: 84.3033 cm^3
• Polarizability: 28.770557 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.26
• LOG S: -3.37
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6