1-methyl-6-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 482958
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: c12nc(nc(c1cnn2C)N)c1cc2c(nc1)cccc2
• Canonical SMILES: Cn1ncc2c1nc(nc2N)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H12N6/c1-21-15-11(8-18-21)13(16)19-14(20-15)10-6-9-4-2-3-5-12(9)17-7-10/h2-8H,1H3,(H2,16,19,20)
• InChIKey: XKTMMEUKPLDQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-6-(quinolin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-6-quinolin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1876218
• LogD (pH = 7.4): 2.1898367
• Log P: 2.189865
• Molar Refractivity: 102.2523 cm^3
• Polarizability: 32.022484 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -3.02
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 1