ethyl 4-({1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoate

• ChemBase ID: 222148
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: c1(c2c(ncn1)[nH]nc2)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Nc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)18-12-11-7-17-19-13(11)16-8-15-12/h3-8H,2H2,1H3,(H2,15,16,17,18,19)
• InChIKey: BENBIWHACUFYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoate
• IUPAC Traditional name: ethyl 4-{1H-pyrazolo[3,4-d]pyrimidin-4-ylamino}benzoate

Database IDs

• PubChem SID: 164278058
• PubChem CID: 875354

CALCULATED PROPERTIES

• Acid pKa: 9.094216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6924267
• LogD (pH = 7.4): 2.0565133
• Log P: 2.1349275
• Molar Refractivity: 78.2636 cm^3
• Polarizability: 29.19664 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds