4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 404121
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: c12c(nc(nc1N1CCS(=O)(=O)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCS(=O)(=O)CC1)C1CCCC1
• InChI: InChI=1S/C15H21N5O2S/c1-19-14-12(10-16-19)15(20-6-8-23(21,22)9-7-20)18-13(17-14)11-4-2-3-5-11/h10-11H,2-9H2,1H3
• InChIKey: OLVCRQXEGAJZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 6-cyclopentyl-4-(1,1-dioxidothiomorpholin-4-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.393623
• LogD (pH = 7.4): 1.4426928
• Log P: 1.4433559
• Molar Refractivity: 99.4755 cm^3
• Polarizability: 34.340584 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.84
• LOG S: -3.08
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 2