1-(2-aminoethyl)-6-(methylsulfanyl)-N-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 115494
• Molecular Formular: C11H18N6S
• Molecular Mass: 266.36582
• Monoisotopic Mass: 266.13136561
• SMILES: c12c(c(nc(n1)SC)NCCC)cnn2CCN
• Canonical SMILES: CCCNc1nc(SC)nc2c1cnn2CCN
• InChI: InChI=1S/C11H18N6S/c1-3-5-13-9-8-7-14-17(6-4-12)10(8)16-11(15-9)18-2/h7H,3-6,12H2,1-2H3,(H,13,15,16)
• InChIKey: QTMWPSHKXNBTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-6-(methylsulfanyl)-N-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-(2-aminoethyl)-6-(methylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-(2-aminoethyl)-6-(methylthio)-N-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11986576
• PubChem SID: 162100370
• PubChem CID: 33677516

CALCULATED PROPERTIES

• Acid pKa: 19.095562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.140473
• LogD (pH = 7.4): -0.8615013
• Log P: 1.3205208
• Molar Refractivity: 88.3406 cm^3
• Polarizability: 28.901289 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.39553

Product Information

• Purity: 95+%