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

• ChemBase ID: 115478
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c12c(ncn(c1=O)Cc1cc(ccc1)C)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1ncn(c2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C15H17N5O/c1-11-3-2-4-12(7-11)9-19-10-17-14-13(15(19)21)8-18-20(14)6-5-16/h2-4,7-8,10H,5-6,9,16H2,1H3
• InChIKey: OPPQXEHKFWXVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986566
• PubChem SID: 162100366
• PubChem CID: 33677465

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0934613
• LogD (pH = 7.4): -1.2651197
• Log P: 0.9064796
• Molar Refractivity: 93.5564 cm^3
• Polarizability: 30.131403 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.31553

Product Information

• Purity: 95+%