4-(2-methoxyquinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 695660
• Molecular Formular: C15H12N6O
• Molecular Mass: 292.29538
• Monoisotopic Mass: 292.10725903
• SMILES: c1(c2c3c(nc(n2)N)[nH]nc3)c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C15H12N6O/c1-22-14-9(6-8-4-2-3-5-11(8)18-14)12-10-7-17-21-13(10)20-15(16)19-12/h2-7H,1H3,(H3,16,17,19,20,21)
• InChIKey: IEQDOGYHSOYWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyquinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-(2-methoxyquinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(2-methoxyquinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.244335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2174785
• LogD (pH = 7.4): 2.2116115
• Log P: 2.217636
• Molar Refractivity: 82.7986 cm^3
• Polarizability: 33.451668 Å^3
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -3.37
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 2