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

• ChemBase ID: 856311
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: c12c(c(nc(n2)C)NCCCn2c(ncc2)CC)c(nn1C)C
• Canonical SMILES: CCc1nccn1CCCNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H23N7/c1-5-13-17-8-10-23(13)9-6-7-18-15-14-11(2)21-22(4)16(14)20-12(3)19-15/h8,10H,5-7,9H2,1-4H3,(H,18,19,20)
• InChIKey: PGNWTYGIPHDSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.391247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45543495
• LogD (pH = 7.4): 1.3317193
• Log P: 1.5347797
• Molar Refractivity: 103.5027 cm^3
• Polarizability: 34.074482 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.58
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6