N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 468617
• 分子式: C17H20N6O2S2
• 平均质量: 404.5097
• 单一同位素质量: 404.10891591
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H20N6O2S2/c1-11-21-23-9-12(20-17(23)27-11)8-19-15(24)7-14-16(25)18-4-5-22(14)10-13-3-2-6-26-13/h2-3,6,9,14H,4-5,7-8,10H2,1H3,(H,18,25)(H,19,24)
• InChIKey: URHILLQUUYEMKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3359537
• LogD (pH = 7.4): 0.58964086
• Log P: 0.6328627
• 摩尔折射率: 123.6555 cm^3
• 极化性: 39.170364 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.18
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6