3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 364676
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(Cc1c(n(nc1)C)C)C
• Canonical SMILES: COc1cc2cc(CN(Cc3cnn(c3C)C)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C19H24N4O3/c1-12-15(9-20-23(12)3)11-22(2)10-14-6-13-7-17(25-4)18(26-5)8-16(13)21-19(14)24/h6-9H,10-11H2,1-5H3,(H,21,24)
• InChIKey: RXBBPJUHPJJETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-6,7-dimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-6,7-dimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.69013363
• LogD (pH = 7.4): 1.004764
• Log P: 1.4572202
• Molar Refractivity: 114.7299 cm^3
• Polarizability: 38.16687 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.58
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 6