[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine

• ChemBase ID: 411712
• Molecular Formular: C21H23N5S
• Molecular Mass: 377.50582
• Monoisotopic Mass: 377.16741676
• SMILES: c1(n(cnn1)CC)CN(Cc1c(nc2c(c1)cccc2C)c1sccc1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C21H23N5S/c1-4-26-14-22-24-19(26)13-25(3)12-17-11-16-8-5-7-15(2)20(16)23-21(17)18-9-6-10-27-18/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: KTTCEGSQBOZTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• IUPAC Traditional name: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• Synonyms: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4784174
• LogD (pH = 7.4): 3.6175225
• Log P: 3.6951442
• Molar Refractivity: 111.9732 cm^3
• Polarizability: 44.552807 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -4.33
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6