2-[4-(azepan-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethan-1-amine

• ChemBase ID: 115448
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: c12c(n(nc2)CCN)ncnc1N1CCCCCC1
• Canonical SMILES: NCCn1ncc2c1ncnc2N1CCCCCC1
• InChI: InChI=1S/C13H20N6/c14-5-8-19-13-11(9-17-19)12(15-10-16-13)18-6-3-1-2-4-7-18/h9-10H,1-8,14H2
• InChIKey: DMNNCTHOUPIHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(azepan-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(azepan-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanamine
• Synonyms: [2-(4-azepan-1-yl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]amine

Database IDs

• MDL Number: MFCD11986538
• PubChem SID: 162100837
• PubChem CID: 33677333

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8564553
• LogD (pH = 7.4): -1.148584
• Log P: 1.0643878
• Molar Refractivity: 87.3409 cm^3
• Polarizability: 28.777878 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.16553

Product Information

• Purity: 95+%