N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 502600
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c12c(nc(cc1C(=O)NCCc1nc(sc1)N)C)c(cc(c2)C)C
• Canonical SMILES: Nc1scc(n1)CCNC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C18H20N4OS/c1-10-6-11(2)16-14(7-10)15(8-12(3)21-16)17(23)20-5-4-13-9-24-18(19)22-13/h6-9H,4-5H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: CCODVODTTZSROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,6,8-trimethylquinoline-4-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,6,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8558457
• LogD (pH = 7.4): 2.9196343
• Log P: 2.9205043
• Molar Refractivity: 96.8002 cm^3
• Polarizability: 37.2477 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.83
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4