N-(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-N-ethylacetamide

• ChemBase ID: 839924
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c12c(N3CC(N(C(=O)C)CC)CC3)nc(nc1n(nc2)C)C
• Canonical SMILES: CCN(C1CCN(C1)c1nc(C)nc2c1cnn2C)C(=O)C
• InChI: InChI=1S/C15H22N6O/c1-5-21(11(3)22)12-6-7-20(9-12)15-13-8-16-19(4)14(13)17-10(2)18-15/h8,12H,5-7,9H2,1-4H3
• InChIKey: QXLJLGYLFBLVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6495369
• LogD (pH = 7.4): 0.79714555
• Log P: 0.7993954
• Molar Refractivity: 96.878 cm^3
• Polarizability: 32.07897 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.31
• LOG S: -1.6
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3