3-{[(5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole

• ChemBase ID: 415459
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(o1)CSc1[nH]cnn1
• InChI: InChI=1S/C16H16N6O2S/c1-2-14-17-5-10-6-22(7-12(10)20-14)15(23)13-4-3-11(24-13)8-25-16-18-9-19-21-16/h3-5,9H,2,6-8H2,1H3,(H,18,19,21)
• InChIKey: CLPOOCOLQJMMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[(5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• Synonyms: 2-ethyl-6-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5689677
• LogD (pH = 7.4): 0.55517924
• Log P: 0.569408
• Molar Refractivity: 95.9778 cm^3
• Polarizability: 34.914513 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.72
• LOG S: -2.49
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5