2,6-dimethyl-N-[1-(1,3-thiazol-5-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase ID: 675613
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC(Cc1scnc1)C
• Canonical SMILES: CC(NC(=O)c1cc(C)nc2c1cc(C)cc2)Cc1cncs1
• InChI: InChI=1S/C18H19N3OS/c1-11-4-5-17-15(6-11)16(8-13(3)20-17)18(22)21-12(2)7-14-9-19-10-23-14/h4-6,8-10,12H,7H2,1-3H3,(H,21,22)
• InChIKey: HKYAESLSGODKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[1-(1,3-thiazol-5-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[1-(1,3-thiazol-5-yl)propan-2-yl]quinoline-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[1-methyl-2-(1,3-thiazol-5-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.309177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0652664
• LogD (pH = 7.4): 3.070878
• Log P: 3.07095
• Molar Refractivity: 92.4764 cm^3
• Polarizability: 36.197025 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.67
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4