N-[1-(4-fluorophenyl)propyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 320963
• Molecular Formular: C20H19FN6
• Molecular Mass: 362.4034632
• Monoisotopic Mass: 362.16552286
• SMILES: c12nc(nc(c1cnn2C)NC(c1ccc(cc1)F)CC)c1cnccc1
• Canonical SMILES: CCC(c1ccc(cc1)F)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H19FN6/c1-3-17(13-6-8-15(21)9-7-13)24-19-16-12-23-27(2)20(16)26-18(25-19)14-5-4-10-22-11-14/h4-12,17H,3H2,1-2H3,(H,24,25,26)
• InChIKey: IWEIBPCJEPUECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.750475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9075224
• LogD (pH = 7.4): 3.9156184
• Log P: 3.9157228
• Molar Refractivity: 125.4393 cm^3
• Polarizability: 39.23458 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.05
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5