N,1-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 670702
• Molecular Formular: C21H20N6
• Molecular Mass: 356.4237
• Monoisotopic Mass: 356.17494467
• SMILES: c12c(nc(nc1N(C/C=C/c1ccccc1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H20N6/c1-26(14-6-9-16-7-4-3-5-8-16)20-18-15-23-27(2)21(18)25-19(24-20)17-10-12-22-13-11-17/h3-13,15H,14H2,1-2H3/b9-6+
• InChIKey: LCPIXFPHYFIVOJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,1-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,1-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.216194
• LogD (pH = 7.4): 4.2182536
• Log P: 4.21828
• Molar Refractivity: 130.8335 cm^3
• Polarizability: 41.297504 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -5.19
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5