N-(2-aminoethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 270664
• Molecular Formular: C8H12N6
• Molecular Mass: 192.22108
• Monoisotopic Mass: 192.11234441
• SMILES: c12c(n(nc1)C)ncnc2NCCN
• Canonical SMILES: NCCNc1ncnc2c1cnn2C
• InChI: InChI=1S/C8H12N6/c1-14-8-6(4-13-14)7(10-3-2-9)11-5-12-8/h4-5H,2-3,9H2,1H3,(H,10,11,12)
• InChIKey: GXZGQUHACUEXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-aminoethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD06661692
• PubChem SID: 164326574
• PubChem CID: 2755707

CALCULATED PROPERTIES

• Acid pKa: 18.440966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9792788
• LogD (pH = 7.4): -3.023488
• Log P: -0.8658127
• Molar Refractivity: 66.3631 cm^3
• Polarizability: 20.305464 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%