6,8-dimethyl-3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 449822
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1(c2n(ccn2)Cc2ncccc2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H18N4O/c1-13-9-14(2)18-15(10-13)11-17(20(25)23-18)19-22-7-8-24(19)12-16-5-3-4-6-21-16/h3-11H,12H2,1-2H3,(H,23,25)
• InChIKey: QBFRMFFKSGKPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6,8-dimethyl-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]-1H-quinolin-2-one
• Synonyms: 6,8-dimethyl-3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2581446
• LogD (pH = 7.4): 3.361599
• Log P: 3.3630965
• Molar Refractivity: 99.0759 cm^3
• Polarizability: 36.617844 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -2.57
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3