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

• ChemBase ID: 536244
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c12c(c(cc(n1)CNC(Cc1scnc1)C)O)c(ccc2C)C
• Canonical SMILES: CC(Cc1cncs1)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H21N3OS/c1-11-4-5-12(2)18-17(11)16(22)7-14(21-18)8-20-13(3)6-15-9-19-10-23-15/h4-5,7,9-10,13,20H,6,8H2,1-3H3,(H,21,22)
• InChIKey: FWUQHFLQIRCJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.416532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1853579
• LogD (pH = 7.4): 2.909528
• Log P: 3.7149403
• Molar Refractivity: 93.6577 cm^3
• Polarizability: 37.25823 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: 3.29
• LOG S: -3.39
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5