1-methyl-6-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 514510
• Molecular Formular: C13H11F3N6
• Molecular Mass: 308.2618496
• Monoisotopic Mass: 308.09972904
• SMILES: c12nc(nc(c1cnn2C)NCC(F)(F)F)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C13H11F3N6/c1-22-12-9(6-19-22)11(18-7-13(14,15)16)20-10(21-12)8-2-4-17-5-3-8/h2-6H,7H2,1H3,(H,18,20,21)
• InChIKey: BSTARMOHIDYSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-6-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-6-pyridin-4-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0843217
• LogD (pH = 7.4): 2.0863914
• Log P: 2.0864182
• Molar Refractivity: 97.1176 cm^3
• Polarizability: 27.434362 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -3.03
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3