1,1,1-trifluoro-3-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-2-ol

• ChemBase ID: 820166
• Molecular Formular: C11H14F3N5O
• Molecular Mass: 289.2569696
• Monoisotopic Mass: 289.11504475
• SMILES: c12c(c(nc(n2)C)NCC(C(F)(F)F)O)c(nn1C)C
• Canonical SMILES: Cc1nc(NCC(C(F)(F)F)O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C11H14F3N5O/c1-5-8-9(15-4-7(20)11(12,13)14)16-6(2)17-10(8)19(3)18-5/h7,20H,4H2,1-3H3,(H,15,16,17)
• InChIKey: GNPKOUFAIYFENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-2-ol
• Synonyms: 1,1,1-trifluoro-3-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.045364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0460366
• LogD (pH = 7.4): 1.0462369
• Log P: 1.0463389
• Molar Refractivity: 79.0418 cm^3
• Polarizability: 24.230932 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -2.62
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4