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

• ChemBase ID: 643114
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: n12c(nc(cc1NCC1CS(=O)(=O)CC1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCC2CCS(=O)(=O)C2)n2c(n1)ccn2
• InChI: InChI=1S/C14H20N4O2S/c1-2-3-12-8-14(18-13(17-12)4-6-16-18)15-9-11-5-7-21(19,20)10-11/h4,6,8,11,15H,2-3,5,7,9-10H2,1H3
• InChIKey: UALBHFYAULEYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38910004
• LogD (pH = 7.4): 0.389148
• Log P: 0.3891486
• Molar Refractivity: 92.9883 cm^3
• Polarizability: 31.65632 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.31
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5