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

• ChemBase ID: 512464
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c12c(NC(C(C)C)CO)ncnc1n(nc2C)C
• Canonical SMILES: OCC(C(C)C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C12H19N5O/c1-7(2)9(5-18)15-11-10-8(3)16-17(4)12(10)14-6-13-11/h6-7,9,18H,5H2,1-4H3,(H,13,14,15)
• InChIKey: HRXSMUGZOSIOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1662086
• LogD (pH = 7.4): 0.6430864
• Log P: 0.6765095
• Molar Refractivity: 82.7115 cm^3
• Polarizability: 26.68663 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: 1.16
• LOG S: -2.01
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4