6-ethyl-1-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 696101
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c12c(c(nc(n1)CC)NCCc1nc(no1)c1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NCCc2onc(n2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O/c1-3-14-21-17(13-11-20-25(2)18(13)22-14)19-10-9-15-23-16(24-26-15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,21,22)
• InChIKey: HXIKQMUREMFPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.041746
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4421213
• LogD (pH = 7.4): 3.4423325
• Log P: 3.4423351
• Molar Refractivity: 122.3308 cm^3
• Polarizability: 37.2811 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -4.22
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6