N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 620115
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c12c(c(C(=O)NCCc3nc(sc3)N)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCCc2csc(n2)N)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C18H20N4OS/c1-10-4-5-14-15(8-11(2)21-16(14)12(10)3)17(23)20-7-6-13-9-24-18(19)22-13/h4-5,8-9H,6-7H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: PNDNSOJRMDKEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,7,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8512614
• LogD (pH = 7.4): 2.9195755
• Log P: 2.9205043
• Molar Refractivity: 96.8002 cm^3
• Polarizability: 37.2475 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