4-(8-methylquinolin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 318694
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: c1(c2c(nc(n1)N)[nH]nc2)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: Nc1nc(c2ccc(c3c2cccn3)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C15H12N6/c1-8-4-5-10(9-3-2-6-17-12(8)9)13-11-7-18-21-14(11)20-15(16)19-13/h2-7H,1H3,(H3,16,18,19,20,21)
• InChIKey: AZYHDESOGIRFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methylquinolin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-(8-methylquinolin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(8-methylquinolin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.28299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.268299
• LogD (pH = 7.4): 2.2870612
• Log P: 2.2942712
• Molar Refractivity: 81.0631 cm^3
• Polarizability: 32.7281 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.56
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 1