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

• ChemBase ID: 558360
• Molecular Formular: C15H21N7
• Molecular Mass: 299.37414
• Monoisotopic Mass: 299.18584371
• SMILES: c12c(c(nc(n2)C)NCCn2c(ncc2)CC)c(nn1C)C
• Canonical SMILES: CCc1nccn1CCNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H21N7/c1-5-12-16-6-8-22(12)9-7-17-14-13-10(2)20-21(4)15(13)19-11(3)18-14/h6,8H,5,7,9H2,1-4H3,(H,17,18,19)
• InChIKey: ZRCODSNHSJOJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(2-ethylimidazol-1-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.357265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38423347
• LogD (pH = 7.4): 1.2618613
• Log P: 1.4617243
• Molar Refractivity: 98.6373 cm^3
• Polarizability: 32.234974 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.19
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5