1-tert-butyl-3-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 159887
• Molecular Formular: C11H17N5
• Molecular Mass: 219.28618
• Monoisotopic Mass: 219.14839557
• SMILES: c1nc(c2c(n1)n(nc2CC)C(C)(C)C)N
• Canonical SMILES: CCc1nn(c2c1c(N)ncn2)C(C)(C)C
• InChI: InChI=1S/C11H17N5/c1-5-7-8-9(12)13-6-14-10(8)16(15-7)11(2,3)4/h6H,5H2,1-4H3,(H2,12,13,14)
• InChIKey: ROXQNWRGRNAAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-tert-butyl-3-ethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 4-Amino-1-tert-butyl-3-(3-ethyl)pyrazolo[3,4-d]pyrimidine

Database IDs

• PubChem SID: 162254022
• PubChem CID: 46398813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5867709
• LogD (pH = 7.4): 1.4730977
• Log P: 1.5153327
• Molar Refractivity: 75.9439 cm^3
• Polarizability: 24.216139 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A602965

A phosphodiesterase inhibitor for treating cardiovascular diseases such as congestive heart failure and hypertension.