4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 858930
• Molecular Formular: C17H13ClN6OS
• Molecular Mass: 384.84272
• Monoisotopic Mass: 384.05600775
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c(nc2n1ccs2)Cl
• Canonical SMILES: O=C1CC(c2c(Cl)nc3n2ccs3)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C17H13ClN6OS/c1-23-16-12(13(22-23)10-4-2-3-5-19-10)9(8-11(25)20-16)14-15(18)21-17-24(14)6-7-26-17/h2-7,9H,8H2,1H3,(H,20,25)
• InChIKey: QUMPICRYJHUFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-methyl-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-methyl-3-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1420329
• LogD (pH = 7.4): 2.142119
• Log P: 2.1421208
• Molar Refractivity: 122.4965 cm^3
• Polarizability: 38.17669 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.66
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 2