5-ethyl-N-(thiolan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 418142
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: n12c(cc(nc1ccn2)CC)NC1CCSC1
• Canonical SMILES: CCc1cc(NC2CSCC2)n2c(n1)ccn2
• InChI: InChI=1S/C12H16N4S/c1-2-9-7-12(15-10-4-6-17-8-10)16-11(14-9)3-5-13-16/h3,5,7,10,15H,2,4,6,8H2,1H3
• InChIKey: LFJUOADTONAHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-(thiolan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-ethyl-N-(thiolan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-ethyl-N-(tetrahydro-3-thienyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.683693
• LogD (pH = 7.4): 1.6837403
• Log P: 1.6837409
• Molar Refractivity: 82.1808 cm^3
• Polarizability: 26.825315 Å^3
• Polar Surface Area: 42.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 2.1
• LOG S: -2.81
• Polar Surface Area: 42.22 Å^2