5,8-dimethyl-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol

• ChemBase ID: 470678
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: c12c(c(cc(n1)CNCc1nccs1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCc1nccs1)cc2O)C
• InChI: InChI=1S/C16H17N3OS/c1-10-3-4-11(2)16-15(10)13(20)7-12(19-16)8-17-9-14-18-5-6-21-14/h3-7,17H,8-9H2,1-2H3,(H,19,20)
• InChIKey: MINPDRQCGXEXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethyl-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 5,8-dimethyl-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol
• Synonyms: 5,8-dimethyl-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.355734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3519142
• LogD (pH = 7.4): 2.9336705
• Log P: 2.950431
• Molar Refractivity: 83.9164 cm^3
• Polarizability: 33.651882 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.86
• LOG S: -3.67
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4