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

• ChemBase编号: 715864
• 分子式: C18H22N6O2S2
• 平均质量: 418.53628
• 单一同位素质量: 418.12456597
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H22N6O2S2/c1-12-22-24-10-13(21-18(24)28-12)4-5-19-16(25)9-15-17(26)20-6-7-23(15)11-14-3-2-8-27-14/h2-3,8,10,15H,4-7,9,11H2,1H3,(H,19,25)(H,20,26)
• InChIKey: KSHGIHVOMIQQNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16980928
• LogD (pH = 7.4): 0.8187863
• Log P: 0.86987543
• 摩尔折射率: 128.3549 cm^3
• 极化性: 40.998783 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.66
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 7