3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 736041
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(c(=O)[nH]c2c(c1)c(c(c(c2)OC)OC)OC)C1c2nc[nH]c2CCN1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(c(=O)[nH]2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H20N4O4/c1-24-13-7-12-9(16(25-2)17(13)26-3)6-10(18(23)22-12)14-15-11(4-5-19-14)20-8-21-15/h6-8,14,19H,4-5H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: DTNWKHZHLPKNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 5,6,7-trimethoxy-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.779172
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0297321
• LogD (pH = 7.4): 0.07115516
• Log P: 0.19522591
• Molar Refractivity: 97.3207 cm^3
• Polarizability: 36.39569 Å^3
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.8
• LOG S: -2.42
• Polar Surface Area: 101.26 Å^2
• Rotatable Bonds: 4