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

• ChemBase ID: 465205
• Molecular Formular: C17H17FN4O2S
• Molecular Mass: 360.4058832
• Monoisotopic Mass: 360.10562502
• SMILES: n12c(nc(cc1NCC1CS(=O)(=O)CC1)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCC2CCS(=O)(=O)C2)n2c(n1)ccn2
• InChI: InChI=1S/C17H17FN4O2S/c18-14-4-2-1-3-13(14)15-9-17(22-16(21-15)5-7-20-22)19-10-12-6-8-25(23,24)11-12/h1-5,7,9,12,19H,6,8,10-11H2
• InChIKey: MULXEMJUSDKJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.288415
• LogD (pH = 7.4): 1.2884511
• Log P: 1.2884516
• Molar Refractivity: 104.1495 cm^3
• Polarizability: 36.80577 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.37
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 4