2-{[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase ID: 313685
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c12c(nc(cc1O)CN(Cc1ncccc1)CCOC)c(cc(c2)C)C
• Canonical SMILES: COCCN(Cc1ccccn1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H25N3O2/c1-15-10-16(2)21-19(11-15)20(25)12-18(23-21)14-24(8-9-26-3)13-17-6-4-5-7-22-17/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,23,25)
• InChIKey: VAHZLERFUQTQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-{[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• Synonyms: 2-{[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]methyl}-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.536275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1034257
• LogD (pH = 7.4): 3.412148
• Log P: 3.4183435
• Molar Refractivity: 103.0401 cm^3
• Polarizability: 41.222076 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -1.77
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 7