N-[(3-chlorophenyl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 570103
• Molecular Formular: C19H17ClN6
• Molecular Mass: 364.83148
• Monoisotopic Mass: 364.12032225
• SMILES: c12c(nc(nc1N(Cc1cc(Cl)ccc1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: Clc1cccc(c1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H17ClN6/c1-25(12-13-5-3-7-15(20)9-13)18-16-11-22-26(2)19(16)24-17(23-18)14-6-4-8-21-10-14/h3-11H,12H2,1-2H3
• InChIKey: NEOPRWQTXWSQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3-chlorobenzyl)-N,1-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0559125
• LogD (pH = 7.4): 4.0747824
• Log P: 4.0750284
• Molar Refractivity: 125.3197 cm^3
• Polarizability: 39.606014 Å^3
• Polar Surface Area: 59.73 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: 3.33
• LOG S: -4.7
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4