1-(2-aminoethyl)-5-benzyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115477
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c12c(ncn(c1=O)Cc1ccccc1)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1ncn(c2=O)Cc1ccccc1
• InChI: InChI=1S/C14H15N5O/c15-6-7-19-13-12(8-17-19)14(20)18(10-16-13)9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9,15H2
• InChIKey: PQQFRJDWSZWTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-5-benzyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-aminoethyl)-5-benzylpyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-aminoethyl)-5-benzyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986565
• PubChem SID: 162101319
• PubChem CID: 33677460

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6068826
• LogD (pH = 7.4): -1.7785411
• Log P: 0.39305824
• Molar Refractivity: 88.5152 cm^3
• Polarizability: 28.369226 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.01947

Product Information

• Purity: 95+%