1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 722506
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(OC(C2)C)cc1)c1ccncc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-13-9-16-10-14(3-4-18(16)28-13)11-23-20-17-12-24-27(2)21(17)26-19(25-20)15-5-7-22-8-6-15/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,25,26)
• InChIKey: AUYYNNWHFGVGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.529951
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.109246
• LogD (pH = 7.4): 3.1113198
• Log P: 3.1113462
• Molar Refractivity: 130.4717 cm^3
• Polarizability: 41.297005 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -4.72
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4