N6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 653085
• Molecular Formular: C15H16N8O
• Molecular Mass: 324.34054
• Monoisotopic Mass: 324.14470717
• SMILES: c12nc(c(nc1non2)NCCc1nc2n(c1)cccc2)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C15H16N8O/c1-22(2)15-14(18-12-13(19-15)21-24-20-12)16-7-6-10-9-23-8-4-3-5-11(23)17-10/h3-5,8-9H,6-7H2,1-2H3,(H,16,18,20)
• InChIKey: BNSISRUXCRKXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.065067
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.29123932
• LogD (pH = 7.4): 1.0987725
• Log P: 1.1369312
• Molar Refractivity: 94.8842 cm^3
• Polarizability: 32.046764 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1
• Log P: 3.56
• LOG S: -3.87