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

• ChemBase ID: 669830
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c12nc(nc(c1cnn2C)NCc1c(nc(cc1C)C)OC)c1cnccc1
• Canonical SMILES: COc1nc(C)cc(c1CNc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C20H21N7O/c1-12-8-13(2)24-20(28-4)15(12)10-22-18-16-11-23-27(3)19(16)26-17(25-18)14-6-5-7-21-9-14/h5-9,11H,10H2,1-4H3,(H,22,25,26)
• InChIKey: IGPPOZCNKVZHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.229885
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7272384
• LogD (pH = 7.4): 2.7616565
• Log P: 2.7621071
• Molar Refractivity: 130.5326 cm^3
• Polarizability: 41.054432 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.36
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5