4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}thiomorpholine

• ChemBase ID: 532246
• Molecular Formular: C14H20N4S
• Molecular Mass: 276.4004
• Monoisotopic Mass: 276.14086766
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCSCC1)CC
• Canonical SMILES: CCc1cc(N2CCSCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H20N4S/c1-4-12-9-13(17-5-7-19-8-6-17)18-14(15-12)10(2)11(3)16-18/h9H,4-8H2,1-3H3
• InChIKey: XOSZGWYSPRGEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}thiomorpholine
• IUPAC Traditional name: 4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}thiomorpholine
• Synonyms: 5-ethyl-2,3-dimethyl-7-(4-thiomorpholinyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6878488
• LogD (pH = 7.4): 2.68816
• Log P: 2.6881638
• Molar Refractivity: 91.6667 cm^3
• Polarizability: 30.346159 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.53
• LOG S: -3.38
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2