6-tert-butyl-1-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 794858
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: c12nc(nc(c1cnn2C)NCCc1ncccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1ccccn1)C(C)(C)C
• InChI: InChI=1S/C17H22N6/c1-17(2,3)16-21-14(13-11-20-23(4)15(13)22-16)19-10-8-12-7-5-6-9-18-12/h5-7,9,11H,8,10H2,1-4H3,(H,19,21,22)
• InChIKey: VCZVURVJLOPNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butyl-1-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-tert-butyl-1-methyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.126928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8975902
• LogD (pH = 7.4): 3.1428204
• Log P: 3.1471455
• Molar Refractivity: 103.373 cm^3
• Polarizability: 34.67877 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -1.99
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5