N5,N5-dimethyl-N6-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 720649
• Molecular Formular: C12H16N8OS
• Molecular Mass: 320.37344
• Monoisotopic Mass: 320.11677817
• SMILES: c12nc(c(nc1non2)NCCSc1n(ccn1)C)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCCSc1nccn1C)C
• InChI: InChI=1S/C12H16N8OS/c1-19(2)11-10(15-8-9(16-11)18-21-17-8)13-5-7-22-12-14-4-6-20(12)3/h4,6H,5,7H2,1-3H3,(H,13,15,17)
• InChIKey: BTUVQXDRYVSVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5,N5-dimethyl-N6-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5,N5-dimethyl-N6-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N,N-dimethyl-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.806408
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0897362
• LogD (pH = 7.4): 1.2644919
• Log P: 1.2673784
• Molar Refractivity: 90.5919 cm^3
• Polarizability: 30.8508 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.46
• LOG S: -3.74
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5