4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 539829
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCS(=O)(=O)CC1
• Canonical SMILES: CCCc1cc(N2CCS(=O)(=O)CC2)n2c(n1)ccn2
• InChI: InChI=1S/C13H18N4O2S/c1-2-3-11-10-13(17-12(15-11)4-5-14-17)16-6-8-20(18,19)9-7-16/h4-5,10H,2-3,6-9H2,1H3
• InChIKey: XTGSGXCXQCOGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 7-(1,1-dioxidothiomorpholin-4-yl)-5-propylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7870958
• LogD (pH = 7.4): 0.7871384
• Log P: 0.787139
• Molar Refractivity: 86.8767 cm^3
• Polarizability: 29.822107 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.28
• LOG S: -1.59
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3