5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 584666
• Molecular Formular: C11H13N7O2S
• Molecular Mass: 307.33162
• Monoisotopic Mass: 307.08514369
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H13N7O2S/c1-5-7-9(18(3)16-5)15-11(21-7)13-4-6-14-8(17-20-6)10(19)12-2/h4H2,1-3H3,(H,12,19)(H,13,15)
• InChIKey: DWYWTVKIRLKSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.131006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.33919623
• LogD (pH = 7.4): 0.33968294
• Log P: 0.3396969
• Molar Refractivity: 88.6845 cm^3
• Polarizability: 27.872065 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -3.01
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 4