5-(2-fluorophenyl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 540165
• Molecular Formular: C19H16FN7S
• Molecular Mass: 393.4406432
• Monoisotopic Mass: 393.11719277
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1n2c(nc(c1)c1c(F)cccc1)ccn2
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H16FN7S/c1-12-25-26-11-13(23-19(26)28-12)6-8-21-18-10-16(14-4-2-3-5-15(14)20)24-17-7-9-22-27(17)18/h2-5,7,9-11,21H,6,8H2,1H3
• InChIKey: WRJBPCQFWJRJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-(2-fluorophenyl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.36143
• LogD (pH = 7.4): 3.3662317
• Log P: 3.3662932
• Molar Refractivity: 136.9829 cm^3
• Polarizability: 39.88294 Å^3
• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -5.05
• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 5