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

• ChemBase ID: 523717
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: n1c2c(c(nc1N)NCc1ccc(cc1)OC)cn[nH]2
• Canonical SMILES: COc1ccc(cc1)CNc1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C13H14N6O/c1-20-9-4-2-8(3-5-9)6-15-11-10-7-16-19-12(10)18-13(14)17-11/h2-5,7H,6H2,1H3,(H4,14,15,16,17,18,19)
• InChIKey: RKYAKDODARKWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951768
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2197951
• LogD (pH = 7.4): 1.2110754
• Log P: 1.224157
• Molar Refractivity: 78.9195 cm^3
• Polarizability: 28.419514 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.18
• LOG S: -3.04
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4