4-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 606723
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)Cc2n3c(=NCC3)sc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Cc1csc2=NCCn12)C
• InChI: InChI=1S/C16H24N4O2S/c1-11(2)9-18-6-7-19(12(3)15(18)22)14(21)8-13-10-23-16-17-4-5-20(13)16/h10-12H,4-9H2,1-3H3
• InChIKey: ISNHDAUQAVVZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28184828
• LogD (pH = 7.4): 0.332728
• Log P: 0.35057038
• 摩尔折射率: 92.6504 cm^3
• 极化性: 35.167683 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.27
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4