6-ethyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 655188
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c12c(c(nc(n1)CC)NCc1nc3c([nH]1)cc(cc3)OC)cnn2C
• Canonical SMILES: CCc1nc(NCc2nc3c([nH]2)cc(cc3)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N7O/c1-4-14-22-16(11-8-19-24(2)17(11)23-14)18-9-15-20-12-6-5-10(25-3)7-13(12)21-15/h5-8H,4,9H2,1-3H3,(H,20,21)(H,18,22,23)
• InChIKey: DOQWLMNHUZQHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-ethyl-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.416904
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8512458
• LogD (pH = 7.4): 2.1955607
• Log P: 2.201232
• Molar Refractivity: 106.9779 cm^3
• Polarizability: 36.95839 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -4.68
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 5