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

• ChemBase ID: 626159
• Molecular Formular: C12H16N8OS
• Molecular Mass: 320.37344
• Monoisotopic Mass: 320.11677817
• SMILES: c12c(c(nc(n1)COC)NCCSc1[nH]nnc1)cnn2C
• Canonical SMILES: COCc1nc(NCCSc2cnn[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H16N8OS/c1-20-12-8(5-15-20)11(16-9(17-12)7-21-2)13-3-4-22-10-6-14-19-18-10/h5-6H,3-4,7H2,1-2H3,(H,13,16,17)(H,14,18,19)
• InChIKey: CMKVLCVQUIBIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-1-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-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: 7.5638833
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.26682675
• LogD (pH = 7.4): 0.051987387
• Log P: 0.2704669
• Molar Refractivity: 97.8399 cm^3
• Polarizability: 31.793203 Å^3
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.45
• LOG S: -1.92
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 7