2-(8-methoxyquinolin-5-yl)-5,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 670334
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: c1(nc(c(cc1C#N)C)C)c1c2c(nccc2)c(cc1)OC
• Canonical SMILES: N#Cc1cc(C)c(nc1c1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C18H15N3O/c1-11-9-13(10-19)17(21-12(11)2)15-6-7-16(22-3)18-14(15)5-4-8-20-18/h4-9H,1-3H3
• InChIKey: HVDAOQICLMGOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methoxyquinolin-5-yl)-5,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-(8-methoxyquinolin-5-yl)-5,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-(8-methoxyquinolin-5-yl)-5,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2888587
• LogD (pH = 7.4): 3.289512
• Log P: 3.2895203
• Molar Refractivity: 84.4041 cm^3
• Polarizability: 34.973236 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -3.86
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2