2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(4-fluorophenyl)ethan-1-ol

• ChemBase ID: 427996
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: c12c(NC(c3ccc(cc3)F)CO)ncnc1n(nc2C)C
• Canonical SMILES: OCC(c1ccc(cc1)F)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H16FN5O/c1-9-13-14(17-8-18-15(13)21(2)20-9)19-12(7-22)10-3-5-11(16)6-4-10/h3-6,8,12,22H,7H2,1-2H3,(H,17,18,19)
• InChIKey: YHCOYNZVYZIRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(4-fluorophenyl)ethanol
• Synonyms: 2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.880552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47793964
• LogD (pH = 7.4): 1.2678698
• Log P: 1.2993814
• Molar Refractivity: 93.7963 cm^3
• Polarizability: 30.432121 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: 1.49
• LOG S: -2.67
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4