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

• ChemBase ID: 509613
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCCc1cnccc1)non2
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1NCCc1cccnc1
• InChI: InChI=1S/C16H19N7O/c1-2-6-12(5-1)19-14-13(20-15-16(21-14)23-24-22-15)18-9-7-11-4-3-8-17-10-11/h3-4,8,10,12H,1-2,5-7,9H2,(H,18,20,22)(H,19,21,23)
• InChIKey: GFQLJTDBBFRWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.566957
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5646131
• LogD (pH = 7.4): 1.8177086
• Log P: 1.8225678
• Molar Refractivity: 95.6051 cm^3
• Polarizability: 32.963898 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.64
• LOG S: -4.3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6