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

• ChemBase ID: 427438
• Molecular Formular: C16H16N6O2S2
• Molecular Mass: 388.46724
• Monoisotopic Mass: 388.07761578
• SMILES: c12c(nc(c(n1)NCC(c1sccc1)OC)NCc1sccc1)non2
• Canonical SMILES: COC(c1cccs1)CNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H16N6O2S2/c1-23-11(12-5-3-7-26-12)9-18-14-13(17-8-10-4-2-6-25-10)19-15-16(20-14)22-24-21-15/h2-7,11H,8-9H2,1H3,(H,17,19,21)(H,18,20,22)
• InChIKey: VATCCFJKUWGAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.100155
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9598827
• LogD (pH = 7.4): 2.9599044
• Log P: 2.9599047
• Molar Refractivity: 105.6999 cm^3
• Polarizability: 36.83276 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.92
• LOG S: -4.9
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7