2-[(dimethylamino)methyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 784772
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C18H24N4OS/c1-21(2)12-17-20-15(13-24-17)18(23)19-9-11-22-10-5-7-14-6-3-4-8-16(14)22/h3-4,6,8,13H,5,7,9-12H2,1-2H3,(H,19,23)
• InChIKey: BRNXYZPCMFUUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6682783
• LogD (pH = 7.4): 2.4732487
• Log P: 2.5009904
• Molar Refractivity: 99.1674 cm^3
• Polarizability: 37.139736 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.6
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6