4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-methyl-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 322886
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1c2n(nc1)c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2n(C)nc(c2C(C1)c1cnn2c1nc(C)cc2C)c1cccnc1
• InChI: InChI=1S/C20H19N7O/c1-11-7-12(2)27-19(23-11)15(10-22-27)14-8-16(28)24-20-17(14)18(25-26(20)3)13-5-4-6-21-9-13/h4-7,9-10,14H,8H2,1-3H3,(H,24,28)
• InChIKey: VOXMNTHAICJCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2632918
• LogD (pH = 7.4): 1.28043
• Log P: 1.2806545
• Molar Refractivity: 127.0503 cm^3
• Polarizability: 40.1196 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.43
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 2