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

• ChemBase ID: 687565
• Molecular Formular: C14H19N7OS
• Molecular Mass: 333.41196
• Monoisotopic Mass: 333.13717926
• SMILES: c1(n(nnn1)C)SCC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CSc1nnnn1C)C
• InChI: InChI=1S/C14H19N7OS/c1-9(2)4-12-15-5-10-6-21(7-11(10)16-12)13(22)8-23-14-17-18-19-20(14)3/h5,9H,4,6-8H2,1-3H3
• InChIKey: FLIMIWPKAKMQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• Synonyms: 2-isobutyl-6-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.626059
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1225449
• LogD (pH = 7.4): 1.1226115
• Log P: 1.1226124
• Molar Refractivity: 101.3248 cm^3
• Polarizability: 33.233192 Å^3
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.54
• LOG S: -2.09
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 5