1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 190522
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: n1(c2c(cn1)c(ncn2)N)Cc1ccccc1
• Canonical SMILES: Nc1ncnc2c1cnn2Cc1ccccc1
• InChI: InChI=1S/C12H11N5/c13-11-10-6-16-17(12(10)15-8-14-11)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,14,15)
• InChIKey: MFJROXVGGWPNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-benzylpyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 164246432
• PubChem CID: 227520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24902937
• LogD (pH = 7.4): 1.2864318
• Log P: 1.3539401
• Molar Refractivity: 77.5325 cm^3
• Polarizability: 24.682386 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds