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

• ChemBase编号: 417132
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H16N6OS/c1-9-10(2)20-14-6-12(4-5-13(14)19-9)16(24)21-11(3)15-7-23-17(22-15)25-8-18-23/h4-8,11H,1-3H3,(H,21,24)
• InChIKey: XONZCKIILLCMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.669398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8197439
• LogD (pH = 7.4): 1.8202888
• Log P: 1.8202957
• 摩尔折射率: 114.7439 cm^3
• 极化性: 36.472324 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.16
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3