8-{pyrazolo[1,5-a]pyrimidin-3-yl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 388145
• Molecular Formular: C16H12N4O3
• Molecular Mass: 308.29148
• Monoisotopic Mass: 308.09094026
• SMILES: c1(c2n(nc1)cccn2)C1c2c(NC(=O)C1)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1cnn2c1nccc2
• InChI: InChI=1S/C16H12N4O3/c21-15-5-9(11-7-18-20-3-1-2-17-16(11)20)10-4-13-14(23-8-22-13)6-12(10)19-15/h1-4,6-7,9H,5,8H2,(H,19,21)
• InChIKey: LJLANSCQIMEMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{pyrazolo[1,5-a]pyrimidin-3-yl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 8-{pyrazolo[1,5-a]pyrimidin-3-yl}-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 8-pyrazolo[1,5-a]pyrimidin-3-yl-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2403811
• LogD (pH = 7.4): 1.2404017
• Log P: 1.2404022
• Molar Refractivity: 92.312 cm^3
• Polarizability: 30.480768 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.59
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 1