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

• ChemBase ID: 413704
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: c12nc(nc(c1cnn2C)NCCOc1c(F)cccc1)c1cnccc1
• Canonical SMILES: Fc1ccccc1OCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H17FN6O/c1-26-19-14(12-23-26)18(24-17(25-19)13-5-4-8-21-11-13)22-9-10-27-16-7-3-2-6-15(16)20/h2-8,11-12H,9-10H2,1H3,(H,22,24,25)
• InChIKey: VRUKLXHECKXQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.84
• LOG S: -4.31
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 122.4361 cm^3
• Polarizability: 38.08311 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.647137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8766186
• LogD (pH = 7.4): 2.8847172
• Log P: 2.8848217