1,3-dimethyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 476533
• Molecular Formular: C11H15N7S
• Molecular Mass: 277.3487
• Monoisotopic Mass: 277.11096452
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ncnn1C)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC(c1ncnn1C)C)C
• InChI: InChI=1S/C11H15N7S/c1-6-8-10(18(4)16-6)15-11(19-8)14-7(2)9-12-5-13-17(9)3/h5,7H,1-4H3,(H,14,15)
• InChIKey: SGJIGKGKYJUUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.293422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94796914
• LogD (pH = 7.4): 0.94847536
• Log P: 0.9484872
• Molar Refractivity: 97.0038 cm^3
• Polarizability: 27.446558 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -1.93
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3