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

• ChemBase ID: 532057
• Molecular Formular: C11H14N6O2S
• Molecular Mass: 294.33286
• Monoisotopic Mass: 294.08989472
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H14N6O2S/c1-6-9-10(17(2)15-6)14-11(20-9)12-4-7-13-8(5-18-3)19-16-7/h4-5H2,1-3H3,(H,12,14)
• InChIKey: YJNVLDUDAZNJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-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-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-{[5-(methoxymethyl)-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: 12.556261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.90997875
• LogD (pH = 7.4): 0.9104731
• Log P: 0.91048235
• Molar Refractivity: 86.1263 cm^3
• Polarizability: 27.492573 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -1.95
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 5