4-[4-(dimethylamino)phenyl]-1-methyl-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 866222
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)N(C)C)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C20H21N5O/c1-24(2)15-8-6-13(7-9-15)16-11-17(26)22-20-18(16)19(23-25(20)3)14-5-4-10-21-12-14/h4-10,12,16H,11H2,1-3H3,(H,22,26)
• InChIKey: BVKJZPXVMZVMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)phenyl]-1-methyl-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[4-(dimethylamino)phenyl]-1-methyl-3-(pyridin-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[4-(dimethylamino)phenyl]-1-methyl-3-pyridin-3-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2663152
• LogD (pH = 7.4): 2.3764904
• Log P: 2.37804
• Molar Refractivity: 114.0221 cm^3
• Polarizability: 39.367992 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.73
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3