4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase ID: 697390
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(ncns1)NC(=O)c1ccc(CN(Cc2ccncc2)CC)cc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(cc1)C(=O)Nc1ncns1
• InChI: InChI=1S/C18H19N5OS/c1-2-23(12-15-7-9-19-10-8-15)11-14-3-5-16(6-4-14)17(24)22-18-20-13-21-25-18/h3-10,13H,2,11-12H2,1H3,(H,20,21,22,24)
• InChIKey: VEQCOTODPLHBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• Synonyms: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.472329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31462878
• LogD (pH = 7.4): 2.0883772
• Log P: 2.9141848
• Molar Refractivity: 101.8335 cm^3
• Polarizability: 37.455116 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -2.05
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7