3-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 541723
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: n12c(nc(cc1N1CCN(C3CS(=O)(=O)CC3)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCN(CC1)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C16H23N5O2S/c1-12-10-16(21-15(17-12)9-13(2)18-21)20-6-4-19(5-7-20)14-3-8-24(22,23)11-14/h9-10,14H,3-8,11H2,1-2H3
• InChIKey: OXWXOXLFWXGUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 7-[4-(1,1-dioxidotetrahydro-3-thienyl)piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.72947645
• LogD (pH = 7.4): -0.27027816
• Log P: -0.25974897
• Molar Refractivity: 103.2396 cm^3
• Polarizability: 36.057983 Å^3
• Polar Surface Area: 70.81 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: 0.21
• LOG S: -0.92
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2