1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase ID: 445292
• Molecular Formular: C12H14N6OS
• Molecular Mass: 290.34416
• Monoisotopic Mass: 290.0949801
• SMILES: N1(C(=O)CSc2nc[nH]n2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CSc1nc[nH]n1
• InChI: InChI=1S/C12H14N6OS/c1-2-10-13-3-8-4-18(5-9(8)16-10)11(19)6-20-12-14-7-15-17-12/h3,7H,2,4-6H2,1H3,(H,14,15,17)
• InChIKey: OEKRJWNMANWTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• Synonyms: 2-ethyl-6-[(1H-1,2,4-triazol-3-ylthio)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.061858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5812813
• LogD (pH = 7.4): 0.57229936
• Log P: 0.5814845
• Molar Refractivity: 78.0328 cm^3
• Polarizability: 28.647242 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.29
• LOG S: -2.38
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4