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

• ChemBase ID: 758334
• Molecular Formular: C11H17N5O
• Molecular Mass: 235.28558
• Monoisotopic Mass: 235.14331019
• SMILES: c12c(c(nc(n1)C)NC(CO)(C)C)cnn2C
• Canonical SMILES: OCC(Nc1nc(C)nc2c1cnn2C)(C)C
• InChI: InChI=1S/C11H17N5O/c1-7-13-9(15-11(2,3)6-17)8-5-12-16(4)10(8)14-7/h5,17H,6H2,1-4H3,(H,13,14,15)
• InChIKey: WDTPTTYJVADXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21438065
• LogD (pH = 7.4): 0.40015173
• Log P: 0.40312535
• Molar Refractivity: 78.387 cm^3
• Polarizability: 24.85066 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -2.42
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3