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

• ChemBase ID: 510653
• Molecular Formular: C10H13N7S2
• Molecular Mass: 295.38712
• Monoisotopic Mass: 295.06738545
• SMILES: c12c(c(nn2C)C)sc(n1)NCCSc1[nH]nnc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCSc1cnn[nH]1)C
• InChI: InChI=1S/C10H13N7S2/c1-6-8-9(17(2)15-6)13-10(19-8)11-3-4-18-7-5-12-16-14-7/h5H,3-4H2,1-2H3,(H,11,13)(H,12,14,16)
• InChIKey: PHYJCRGOHPDWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0194149
• LogD (pH = 7.4): 0.80403376
• Log P: 1.0235947
• Molar Refractivity: 88.8416 cm^3
• Polarizability: 28.763548 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.78
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5