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

• ChemBase ID: 538193
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(c1nc(no1)CC)C)c(nn2C)C
• Canonical SMILES: CCc1noc(n1)C(Nc1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C18H20N8O/c1-5-13-21-18(27-25-13)11(3)20-16-14-10(2)24-26(4)17(14)23-15(22-16)12-6-8-19-9-7-12/h6-9,11H,5H2,1-4H3,(H,20,22,23)
• InChIKey: WUKOARDTLAPZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728025
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7408571
• LogD (pH = 7.4): 2.742984
• Log P: 2.7430112
• Molar Refractivity: 124.5599 cm^3
• Polarizability: 38.22979 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.52
• LOG S: -2.3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5