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

• ChemBase ID: 485402
• Molecular Formular: C10H13N7S2
• Molecular Mass: 295.38712
• Monoisotopic Mass: 295.06738545
• SMILES: c12c(c(nn2C)C)sc(n1)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCSc1ncn[nH]1)C
• InChI: InChI=1S/C10H13N7S2/c1-6-7-8(17(2)16-6)14-9(19-7)11-3-4-18-10-12-5-13-15-10/h5H,3-4H2,1-2H3,(H,11,14)(H,12,13,15)
• InChIKey: VYPTXNRRRVICKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075217
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3071513
• LogD (pH = 7.4): 1.0259264
• Log P: 1.31291
• Molar Refractivity: 89.8787 cm^3
• Polarizability: 28.769852 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: 1.56
• LOG S: -2.69
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5