4-[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]-1λ6-thiane-1,1-dione

• ChemBase ID: 535998
• Molecular Formular: C18H27N5O2S
• Molecular Mass: 377.50428
• Monoisotopic Mass: 377.18854613
• SMILES: n12c(cc(nc1ccn2)CC)NC1CCN(C2CCS(=O)(=O)CC2)CC1
• Canonical SMILES: CCc1cc(NC2CCN(CC2)C2CCS(=O)(=O)CC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H27N5O2S/c1-2-14-13-18(23-17(20-14)3-8-19-23)21-15-4-9-22(10-5-15)16-6-11-26(24,25)12-7-16/h3,8,13,15-16,21H,2,4-7,9-12H2,1H3
• InChIKey: FEYNXOALCFTVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]-1λ^6-thiane-1,1-dione
• Synonyms: N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9214904
• LogD (pH = 7.4): -0.35737064
• Log P: -0.08620275
• Molar Refractivity: 113.7202 cm^3
• Polarizability: 39.8064 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -2.03
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4