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

• ChemBase ID: 326434
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1c(scc1CCNC(=O)c1c2c(nc(c1)C)ccc(c2)C)N
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C17H18N4OS/c1-10-3-4-15-13(7-10)14(8-11(2)20-15)16(22)19-6-5-12-9-23-17(18)21-12/h3-4,7-9H,5-6H2,1-2H3,(H2,18,21)(H,19,22)
• InChIKey: DDXWXRLROJVZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.206178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3423703
• LogD (pH = 7.4): 2.406212
• Log P: 2.407083
• Molar Refractivity: 91.759 cm^3
• Polarizability: 35.483204 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: 2.05
• LOG S: -3.33
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4