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

• ChemBase ID: 516936
• Molecular Formular: C11H14N6OS2
• Molecular Mass: 310.39846
• Monoisotopic Mass: 310.0670511
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H14N6OS2/c1-6-9-10(17(2)15-6)14-11(20-9)12-4-8-13-7(5-19-3)16-18-8/h4-5H2,1-3H3,(H,12,14)
• InChIKey: CEVILLZYCXONKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6912764
• LogD (pH = 7.4): 1.6917654
• Log P: 1.6917771
• Molar Refractivity: 92.1531 cm^3
• Polarizability: 29.812187 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.75
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5