5-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 525808
• Molecular Formular: C13H10F3N5
• Molecular Mass: 293.2472096
• Monoisotopic Mass: 293.08883001
• SMILES: n12c(nc(cc1NCC(F)(F)F)c1ccncc1)ccn2
• Canonical SMILES: FC(CNc1cc(nc2n1ncc2)c1ccncc1)(F)F
• InChI: InChI=1S/C13H10F3N5/c14-13(15,16)8-18-12-7-10(9-1-4-17-5-2-9)20-11-3-6-19-21(11)12/h1-7,18H,8H2
• InChIKey: YYZUSVCNWUGDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-(4-pyridinyl)-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.595537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9762658
• LogD (pH = 7.4): 1.985423
• Log P: 1.9855412
• Molar Refractivity: 81.2781 cm^3
• Polarizability: 26.490541 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -2.84
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4