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

• ChemBase ID: 598822
• Molecular Formular: C13H13ClN6
• Molecular Mass: 288.73552
• Monoisotopic Mass: 288.08902213
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(Nc1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C13H13ClN6/c1-7(8-2-4-9(14)5-3-8)17-11-10-6-16-20-12(10)19-13(15)18-11/h2-7H,1H3,(H4,15,16,17,18,19,20)
• InChIKey: XKHFDXQZPBOWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.6799 cm^3
• Polarizability: 29.612564 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.7036786
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4185766
• LogD (pH = 7.4): 1.7943478
• Log P: 2.402448

供应商提供(Chembridge)

• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 3
• Log P: 3.29
• LOG S: -4.11