3-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,2-dimethylpropan-1-ol

• ChemBase ID: 675160
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c12c(c(nc(n1)C)NCC(CO)(C)C)cnn2C
• Canonical SMILES: OCC(CNc1nc(C)nc2c1cnn2C)(C)C
• InChI: InChI=1S/C12H19N5O/c1-8-15-10(13-6-12(2,3)7-18)9-5-14-17(4)11(9)16-8/h5,18H,6-7H2,1-4H3,(H,13,15,16)
• InChIKey: IABRKWQGWJVMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,2-dimethylpropan-1-ol
• Synonyms: 3-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7103473
• LogD (pH = 7.4): 0.9235136
• Log P: 0.9270437
• Molar Refractivity: 82.9547 cm^3
• Polarizability: 26.68781 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: -0.02
• LOG S: -2.31
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4