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

• ChemBase ID: 115479
• Molecular Formular: C14H14BrN5O
• Molecular Mass: 348.19786
• Monoisotopic Mass: 347.03817209
• SMILES: c12c(ncn(c1=O)Cc1ccc(Br)cc1)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1ncn(c2=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C14H14BrN5O/c15-11-3-1-10(2-4-11)8-19-9-17-13-12(14(19)21)7-18-20(13)6-5-16/h1-4,7,9H,5-6,8,16H2
• InChIKey: HWLSJQXBSZLVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986567
• PubChem SID: 162100724
• PubChem CID: 33677469

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8381295
• LogD (pH = 7.4): -1.0097885
• Log P: 1.1618109
• Molar Refractivity: 96.138 cm^3
• Polarizability: 31.203968 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.77853

Product Information

• Purity: 95+%