N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 430016
• Molecular Formular: C20H19FN6
• Molecular Mass: 362.4034632
• Monoisotopic Mass: 362.16552286
• SMILES: c12c(c(nc(n1)c1cnccc1)NCc1c(ccc(c1)F)C)c(nn2C)C
• Canonical SMILES: Fc1ccc(c(c1)CNc1nc(nc2c1c(C)nn2C)c1cccnc1)C
• InChI: InChI=1S/C20H19FN6/c1-12-6-7-16(21)9-15(12)11-23-19-17-13(2)26-27(3)20(17)25-18(24-19)14-5-4-8-22-10-14/h4-10H,11H2,1-3H3,(H,23,24,25)
• InChIKey: BRBSJUXIODRKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(5-fluoro-2-methylbenzyl)-1,3-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.373642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7042806
• LogD (pH = 7.4): 3.7124486
• Log P: 3.712554
• Molar Refractivity: 126.1292 cm^3
• Polarizability: 39.07794 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.08
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4