3-({4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol

• ChemBase ID: 6073
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: CC(C)(C)n1nc(c2c1ncnc2N)Cc1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
• InChI: InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)
• InChIKey: QMAIQPBRCNEJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol
• IUPAC Traditional name: 3-({4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol
• Synonyms: 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL

Database IDs

• PubChem SID: 99444932; 160969498
• PubChem CID: 16750071

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.981641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4367422
• LogD (pH = 7.4): 2.3043983
• Log P: 2.3455713
• Molar Refractivity: 98.0198 cm^3
• Polarizability: 32.572063 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.99
• LOG S: -3.14
• Solubility (Water): 2.17e-01 g/l

DETAILS

DrugBank - DB08461

Drug information: experimental