N5-cyclopropyl-N6-[2-(methylsulfanyl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 694339
• Molecular Formular: C10H14N6OS
• Molecular Mass: 266.32276
• Monoisotopic Mass: 266.0949801
• SMILES: c12c(nc(c(n1)NC1CC1)NCCSC)non2
• Canonical SMILES: CSCCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C10H14N6OS/c1-18-5-4-11-7-8(12-6-2-3-6)14-10-9(13-7)15-17-16-10/h6H,2-5H2,1H3,(H,11,13,15)(H,12,14,16)
• InChIKey: MFFLNLAFIVPBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.464333
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93032956
• LogD (pH = 7.4): 0.93033767
• Log P: 0.9303377
• Molar Refractivity: 76.3183 cm^3
• Polarizability: 25.616282 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.54
• LOG S: -3.34
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5