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

• ChemBase ID: 751977
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c12c(nc(nc1N(CC(=O)NC)C)C)n(nc2)C
• Canonical SMILES: CNC(=O)CN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C11H16N6O/c1-7-14-10(16(3)6-9(18)12-2)8-5-13-17(4)11(8)15-7/h5H,6H2,1-4H3,(H,12,18)
• InChIKey: FVZLACJDKBYHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0047672326
• LogD (pH = 7.4): 0.14122896
• Log P: 0.14328024
• Molar Refractivity: 80.076 cm^3
• Polarizability: 25.45739 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.73
• LOG S: -0.84
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3