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

• ChemBase ID: 115475
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c12c(ncn(c1=O)Cc1c(C)cccc1)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1ncn(c2=O)Cc1ccccc1C
• InChI: InChI=1S/C15H17N5O/c1-11-4-2-3-5-12(11)9-19-10-17-14-13(15(19)21)8-18-20(14)7-6-16/h2-5,8,10H,6-7,9,16H2,1H3
• InChIKey: KCWQPUSHLSNMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986563
• PubChem SID: 162101318
• PubChem CID: 33677451

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: 30.131628 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.27653

Product Information

• Purity: 95+%