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

• ChemBase ID: 399558
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c12c(c(nc(n1)c1ccncc1)N(Cc1nnc(o1)CC)C)c(nn2C)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C18H20N8O/c1-5-13-22-23-14(27-13)10-25(3)17-15-11(2)24-26(4)18(15)21-16(20-17)12-6-8-19-9-7-12/h6-9H,5,10H2,1-4H3
• InChIKey: BZGZNUJZUOIRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.638635
• LogD (pH = 7.4): 1.6531991
• Log P: 1.6533875
• Molar Refractivity: 124.4266 cm^3
• Polarizability: 38.23011 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.9
• LOG S: -2.63
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 5