N4-benzyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 443695
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1c2c(c(nc1N)NCc1ccccc1)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C12H12N6/c13-12-16-10(9-7-15-18-11(9)17-12)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,13,14,15,16,17,18)
• InChIKey: KJDCFSNJVSJMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951768
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3774663
• LogD (pH = 7.4): 1.3687466
• Log P: 1.3818282
• Molar Refractivity: 72.4563 cm^3
• Polarizability: 25.8952 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.26
• LOG S: -2.89
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3