N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 405732
• Molecular Formular: C12H16N6O2S
• Molecular Mass: 308.35944
• Monoisotopic Mass: 308.10554478
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H16N6O2S/c1-7-10-11(18(2)16-7)15-12(21-10)13-6-8-14-9(20-17-8)4-5-19-3/h4-6H2,1-3H3,(H,13,15)
• InChIKey: YVIJZQKWCNEHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.55634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1007591
• LogD (pH = 7.4): 1.1012534
• Log P: 1.1012627
• Molar Refractivity: 90.8257 cm^3
• Polarizability: 29.242441 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -2.19
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6