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

• ChemBase ID: 511495
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(on1)CC)c1cnccc1
• Canonical SMILES: CCc1onc(n1)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H18N8O/c1-3-14-21-13(24-26-14)6-8-19-16-12-10-20-25(2)17(12)23-15(22-16)11-5-4-7-18-9-11/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,19,22,23)
• InChIKey: KIJSSNXTNIRIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.778051
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2003639
• LogD (pH = 7.4): 2.2084634
• Log P: 2.2085679
• Molar Refractivity: 120.1739 cm^3
• Polarizability: 36.39753 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.2
• LOG S: -3.24
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 6