6-tert-butyl-N,1-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 706944
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c12c(nc(nc1N(Cc1cc3c(CN(C3)C)cc1)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C21H28N6/c1-21(2,3)20-23-18(17-10-22-27(6)19(17)24-20)26(5)11-14-7-8-15-12-25(4)13-16(15)9-14/h7-10H,11-13H2,1-6H3
• InChIKey: MGPXHPTVJCUMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-N,1-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butyl-N,1-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-tert-butyl-N,1-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1170387
• LogD (pH = 7.4): 3.8818867
• Log P: 4.3663816
• Molar Refractivity: 122.6848 cm^3
• Polarizability: 41.97706 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.75
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4