4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 684551
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(NC(=O)c2ccc(CN(Cc3ccncc3)CC)cc2)scnn1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(cc1)C(=O)Nc1nncs1
• 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)21-18-22-20-13-25-18/h3-10,13H,2,11-12H2,1H3,(H,21,22,24)
• InChIKey: ZQEYBGZCGUYBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-1,3,4-thiadiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.476987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2700694
• LogD (pH = 7.4): 1.5036832
• Log P: 2.329432
• Molar Refractivity: 102.143 cm^3
• Polarizability: 37.44603 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: 1.65
• LOG S: -1.89
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7