N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 744721
• Molecular Formular: C21H19N7
• Molecular Mass: 369.42246
• Monoisotopic Mass: 369.17019364
• SMILES: c12nc(nc(c1cnn2C)NC(c1cc2c([nH]cc2)cc1)C)c1ccncc1
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H19N7/c1-13(15-3-4-18-16(11-15)7-10-23-18)25-20-17-12-24-28(2)21(17)27-19(26-20)14-5-8-22-9-6-14/h3-13,23H,1-2H3,(H,25,26,27)
• InChIKey: WAGFKCZSEYZAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.293695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3926444
• LogD (pH = 7.4): 3.3947153
• Log P: 3.394742
• Molar Refractivity: 131.7854 cm^3
• Polarizability: 42.99142 Å^3
• Polar Surface Area: 84.31 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: 1.73
• LOG S: -5.42
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4