2-[4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 729488
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: N1(C(=O)CN(C(=O)Cc2nc3n(c2)ccs3)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C19H17N5O2S/c1-13-10-24(16-5-3-2-4-14(16)9-20)18(26)12-23(13)17(25)8-15-11-22-6-7-27-19(22)21-15/h2-7,11,13H,8,10,12H2,1H3
• InChIKey: BMHYYXNYQBNITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.258707
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3212781
• LogD (pH = 7.4): 1.334584
• Log P: 1.3347564
• 摩尔折射率: 111.7128 cm^3
• 极化性: 38.01165 Å^3
• 极化表面积: 81.71 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.29
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 3