3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 522494
• Molecular Formular: C11H16N4O2S2
• Molecular Mass: 300.40034
• Monoisotopic Mass: 300.07146777
• SMILES: c12nc(sc1c(nn2C)C)N(C1CS(=O)(=O)CC1)C
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H16N4O2S2/c1-7-9-10(15(3)13-7)12-11(18-9)14(2)8-4-5-19(16,17)6-8/h8H,4-6H2,1-3H3
• InChIKey: HUVMIQGVVMYLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.25601578
• LogD (pH = 7.4): 0.25609136
• Log P: 0.2560923
• Molar Refractivity: 85.2786 cm^3
• Polarizability: 29.16951 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -1.41
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2