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

• ChemBase ID: 334556
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: c12c(c(cc(n1)CNCCc1ncsc1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCc1cscn1)cc2O)C
• InChI: InChI=1S/C17H19N3OS/c1-11-3-4-12(2)17-16(11)15(21)7-14(20-17)8-18-6-5-13-9-22-10-19-13/h3-4,7,9-10,18H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: OOEFNBJQBVOIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7567899
• LogD (pH = 7.4): 2.4823046
• Log P: 3.1957493
• Molar Refractivity: 88.7666 cm^3
• Polarizability: 35.41041 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -3.0
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5