5-ethyl-N-[2-(ethylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 665104
• Molecular Formular: C12H18N4S
• Molecular Mass: 250.36312
• Monoisotopic Mass: 250.1252176
• SMILES: n12c(nc(cc1NCCSCC)CC)ccn2
• Canonical SMILES: CCSCCNc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C12H18N4S/c1-3-10-9-12(13-7-8-17-4-2)16-11(15-10)5-6-14-16/h5-6,9,13H,3-4,7-8H2,1-2H3
• InChIKey: DYJMAEQYPDDLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[2-(ethylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-ethyl-N-[2-(ethylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-ethyl-N-[2-(ethylthio)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0922985
• LogD (pH = 7.4): 2.0923462
• Log P: 2.092347
• Molar Refractivity: 84.3628 cm^3
• Polarizability: 27.5521 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -3.41
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 6