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

• ChemBase ID: 524252
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: n12c(nc(cc1NCC1CS(=O)(=O)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C13H18N4O2S/c1-9-5-12(17-13(15-9)6-10(2)16-17)14-7-11-3-4-20(18,19)8-11/h5-6,11,14H,3-4,7-8H2,1-2H3
• InChIKey: JKTCPLGTFKAWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62497437
• LogD (pH = 7.4): -0.62459064
• Log P: -0.62458575
• Molar Refractivity: 88.3519 cm^3
• Polarizability: 29.747095 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.69
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3