N4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 710232
• Molecular Formular: C14H14N8
• Molecular Mass: 294.31456
• Monoisotopic Mass: 294.13414249
• SMILES: n1c2c(c(nc1N)NCCc1nc3c([nH]1)cccc3)cn[nH]2
• Canonical SMILES: Nc1nc(NCCc2nc3c([nH]2)cccc3)c2c(n1)[nH]nc2
• InChI: InChI=1S/C14H14N8/c15-14-20-12(8-7-17-22-13(8)21-14)16-6-5-11-18-9-3-1-2-4-10(9)19-11/h1-4,7H,5-6H2,(H,18,19)(H4,15,16,17,20,21,22)
• InChIKey: NRNUVOBZJAWANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[2-(1H-benzimidazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100702
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.09511965
• LogD (pH = 7.4): 0.79666054
• Log P: 0.9782656
• Molar Refractivity: 85.3932 cm^3
• Polarizability: 31.974669 Å^3
• Polar Surface Area: 121.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.1
• LOG S: -4.25
• Polar Surface Area: 121.19 Å^2
• Rotatable Bonds: 4