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

• ChemBase ID: 115500
• Molecular Formular: C13H22N6OS
• Molecular Mass: 310.41838
• Monoisotopic Mass: 310.15758035
• SMILES: c12c(c(nc(n1)SCCC)NCCOC)cnn2CCN
• Canonical SMILES: CCCSc1nc(NCCOC)c2c(n1)n(CCN)nc2
• InChI: InChI=1S/C13H22N6OS/c1-3-8-21-13-17-11(15-5-7-20-2)10-9-16-19(6-4-14)12(10)18-13/h9H,3-8,14H2,1-2H3,(H,15,17,18)
• InChIKey: WRBVTYVUJDEAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(propylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(propylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(propylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD16652897
• PubChem SID: 162101335
• PubChem CID: 33677544

CALCULATED PROPERTIES

• Acid pKa: 17.500198
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2504697
• LogD (pH = 7.4): -1.0108174
• Log P: 1.1697674
• Molar Refractivity: 99.4333 cm^3
• Polarizability: 33.283726 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.31353

Product Information

• Purity: 95+%
• Salt Data: HCl