N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,3,5,6-tetramethylbenzamide

• ChemBase ID: 736482
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c(c(cc(c1C)C)C)C)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)NC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H20N4OS/c1-9-6-10(2)12(4)15(11(9)3)16(22)19-13(5)14-7-21-17(20-14)23-8-18-21/h6-8,13H,1-5H3,(H,19,22)
• InChIKey: IPGCMJZCDYUOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,3,5,6-tetramethylbenzamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,3,5,6-tetramethylbenzamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.634228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.284932
• LogD (pH = 7.4): 4.2854023
• Log P: 4.2854085
• Molar Refractivity: 114.3333 cm^3
• Polarizability: 34.279583 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.15
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3