N-[2-(1H-indol-3-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 606986
• Molecular Formular: C21H19N7
• Molecular Mass: 369.42246
• Monoisotopic Mass: 369.17019364
• SMILES: c12nc(nc(c1cnn2C)NCCc1c[nH]c2c1cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1c[nH]c2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N7/c1-28-21-17(13-25-28)20(26-19(27-21)14-6-9-22-10-7-14)23-11-8-15-12-24-18-5-3-2-4-16(15)18/h2-7,9-10,12-13,24H,8,11H2,1H3,(H,23,26,27)
• InChIKey: WWJOTUPEMVKAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.15665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2564423
• LogD (pH = 7.4): 3.2585204
• Log P: 3.258547
• Molar Refractivity: 132.1216 cm^3
• Polarizability: 42.91489 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -5.74
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5