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

• ChemBase ID: 346383
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: N1(C(=O)CSc2nc[nH]n2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CSc1nc[nH]n1)C
• InChI: InChI=1S/C14H18N6OS/c1-9(2)3-12-15-4-10-5-20(6-11(10)18-12)13(21)7-22-14-16-8-17-19-14/h4,8-9H,3,5-7H2,1-2H3,(H,16,17,19)
• InChIKey: BESJBJHGLTYREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylpropyl)-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-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• Synonyms: 2-isobutyl-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): 1.3094635
• LogD (pH = 7.4): 1.3004695
• Log P: 1.3096545
• Molar Refractivity: 87.1824 cm^3
• Polarizability: 32.31003 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.03
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5