1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 5681
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: C1CCC1n1nc(c2c1ncnc2N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nn(c2c1c(N)ncn2)C1CCC1
• InChI: InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
• InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 160969108; 99444524
• PubChem CID: 24905153

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.697542
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1920867
• LogD (pH = 7.4): 2.1965292
• Log P: 2.2573333
• Molar Refractivity: 102.4227 cm^3
• Polarizability: 35.86952 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.73
• LOG S: -3.31
• Solubility (Water): 1.61e-01 g/l

DETAILS

DrugBank - DB08053

Drug information: experimental