2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide

• ChemBase编号: 564962
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CC1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H26N6O2S/c1-11-21-23-9-12(20-16(23)26-11)8-19-14(24)7-13-15(25)18-5-6-22(13)10-17(2,3)4/h9,13H,5-8,10H2,1-4H3,(H,18,25)(H,19,24)
• InChIKey: QCOUQPAEKKZWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.03
• LOG S: -1.71
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 120.2953 cm^3
• 极化性: 38.240273 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.561903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0886697
• LogD (pH = 7.4): 0.4039656
• Log P: 0.6178122