N-(2,2-difluoroethyl)-4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

• ChemBase ID: 699656
• Molecular Formular: C15H12F3N5
• Molecular Mass: 319.2844896
• Monoisotopic Mass: 319.10448007
• SMILES: n1(ncc(c1)c1nc(ncc1)NCC(F)F)c1c(F)cccc1
• Canonical SMILES: FC(CNc1nccc(n1)c1cnn(c1)c1ccccc1F)F
• InChI: InChI=1S/C15H12F3N5/c16-11-3-1-2-4-13(11)23-9-10(7-21-23)12-5-6-19-15(22-12)20-8-14(17)18/h1-7,9,14H,8H2,(H,19,20,22)
• InChIKey: NVHVHGKQSJDQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-[1-(2-fluorophenyl)pyrazol-4-yl]pyrimidin-2-amine
• Synonyms: N-(2,2-difluoroethyl)-4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9271927
• LogD (pH = 7.4): 2.9292052
• Log P: 2.9292314
• Molar Refractivity: 80.7648 cm^3
• Polarizability: 30.502466 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -4.64
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4