1-methyl-6-(propan-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 554442
• Molecular Formular: C13H18N8S
• Molecular Mass: 318.40062
• Monoisotopic Mass: 318.13751362
• SMILES: c12nc(nc(c1cnn2C)NCCSc1[nH]nnc1)C(C)C
• Canonical SMILES: CC(c1nc(NCCSc2cnn[nH]2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C13H18N8S/c1-8(2)11-17-12(9-6-16-21(3)13(9)18-11)14-4-5-22-10-7-15-20-19-10/h6-8H,4-5H2,1-3H3,(H,14,17,18)(H,15,19,20)
• InChIKey: OMNWVSYXQLVTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(propan-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-1-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-isopropyl-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638843
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6818925
• LogD (pH = 7.4): 1.4671869
• Log P: 1.6856681
• Molar Refractivity: 100.5879 cm^3
• Polarizability: 32.82779 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -2.79
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 6