1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 466811
• 分子式: C20H25N5OS2
• 平均质量: 415.5754
• 单一同位素质量: 415.15005245
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(Cc2sccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)Cc1cccs1)ccs2)N1CCCC1
• InChI: InChI=1S/C20H25N5OS2/c26-19(24-5-1-2-6-24)18-17(25-11-13-28-20(25)21-18)15-23-9-7-22(8-10-23)14-16-4-3-12-27-16/h3-4,11-13H,1-2,5-10,14-15H2
• InChIKey: DEEQYQAFQMWYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-(thiophen-2-ylmethyl)piperazine
• 别名: 6-(1-pyrrolidinylcarbonyl)-5-{[4-(2-thienylmethyl)-1-piperazinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.025269257
• LogD (pH = 7.4): 1.7370397
• Log P: 2.2287629
• 摩尔折射率: 125.526 cm^3
• 极化性: 43.093864 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.1
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5