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

• ChemBase ID: 344970
• Molecular Formular: C13H17N7OS
• Molecular Mass: 319.38538
• Monoisotopic Mass: 319.1215292
• SMILES: c12nc(c(nc1non2)NC(c1nc(sc1C)C)C)N(C)C
• Canonical SMILES: Cc1sc(c(n1)C(Nc1nc2nonc2nc1N(C)C)C)C
• InChI: InChI=1S/C13H17N7OS/c1-6(9-7(2)22-8(3)15-9)14-12-13(20(4)5)17-11-10(16-12)18-21-19-11/h6H,1-5H3,(H,14,16,18)
• InChIKey: HKXKMTDMPWHKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298048
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1067731
• LogD (pH = 7.4): 2.1100554
• Log P: 2.1100974
• Molar Refractivity: 89.5057 cm^3
• Polarizability: 30.5213 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.67
• LOG S: -3.87
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3