5-(2-fluorophenyl)-N-(thiolan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 736798
• Molecular Formular: C16H15FN4S
• Molecular Mass: 314.3805032
• Monoisotopic Mass: 314.10014572
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)NC1CCSC1
• Canonical SMILES: Fc1ccccc1c1cc(NC2CSCC2)n2c(n1)ccn2
• InChI: InChI=1S/C16H15FN4S/c17-13-4-2-1-3-12(13)14-9-16(19-11-6-8-22-10-11)21-15(20-14)5-7-18-21/h1-5,7,9,11,19H,6,8,10H2
• InChIKey: BJNPEZRBQUKVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-(thiolan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-(thiolan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-(2-fluorophenyl)-N-(tetrahydro-3-thienyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0275762
• LogD (pH = 7.4): 3.027612
• Log P: 3.0276124
• Molar Refractivity: 97.943 cm^3
• Polarizability: 33.824963 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.42
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3