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

• ChemBase ID: 735463
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: c12nc(nc(c1cnn2C)NC1Cc2c(C1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C20H18N6/c1-26-20-17(12-22-26)19(24-18(25-20)13-6-8-21-9-7-13)23-16-10-14-4-2-3-5-15(14)11-16/h2-9,12,16H,10-11H2,1H3,(H,23,24,25)
• InChIKey: KFDKDLNDHPKNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.89746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.229845
• LogD (pH = 7.4): 3.2319193
• Log P: 3.231946
• Molar Refractivity: 124.0149 cm^3
• Polarizability: 38.7166 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.52
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3