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

• ChemBase ID: 834300
• Molecular Formular: C12H14N6OS2
• Molecular Mass: 322.40916
• Monoisotopic Mass: 322.0670511
• SMILES: c12c(nc(c(n1)NCCSC)NCc1sccc1)non2
• Canonical SMILES: CSCCNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C12H14N6OS2/c1-20-6-4-13-9-10(14-7-8-3-2-5-21-8)16-12-11(15-9)17-19-18-12/h2-3,5H,4,6-7H2,1H3,(H,13,15,17)(H,14,16,18)
• InChIKey: ZPKRBVBATJJEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.29781
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1021194
• LogD (pH = 7.4): 2.1021276
• Log P: 2.1021278
• Molar Refractivity: 90.6096 cm^3
• Polarizability: 30.914688 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.28
• LOG S: -4.38
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6