N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-ethyl-1,4-dimethyl-1H-pyrazol-5-amine

• ChemBase ID: 569730
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)Nc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C13H18N6S/c1-6-9-7(2)11(18(4)17-9)14-13-15-12-10(20-13)8(3)16-19(12)5/h6H2,1-5H3,(H,14,15)
• InChIKey: WXKBZUXGGNFKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6644433
• LogD (pH = 7.4): 2.6702936
• Log P: 2.6703691
• Molar Refractivity: 101.2015 cm^3
• Polarizability: 29.975754 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.87
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3