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

• ChemBase ID: 627032
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: c12c(c(nc(n1)C)NC(C(=O)NC)CC)cnn2C
• Canonical SMILES: CCC(C(=O)NC)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C12H18N6O/c1-5-9(12(19)13-3)17-10-8-6-14-18(4)11(8)16-7(2)15-10/h6,9H,5H2,1-4H3,(H,13,19)(H,15,16,17)
• InChIKey: SBGMQCYLZOTTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3393896
• LogD (pH = 7.4): 0.5124691
• Log P: 0.5151936
• Molar Refractivity: 84.8591 cm^3
• Polarizability: 27.291708 Å^3
• Polar Surface Area: 84.73 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: -0.38
• LOG S: -2.1
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4