5-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 399134
• 分子式: C23H27N5O3S2
• 平均质量: 485.62218
• 单一同位素质量: 485.15553175
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc3n(c2)ccs3)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C23H27N5O3S2/c1-2-8-23(20(30)28(21(31)25-23)11-7-17-4-3-13-32-17)16-5-9-26(10-6-16)19(29)18-15-27-12-14-33-22(27)24-18/h3-4,12-16H,2,5-11H2,1H3,(H,25,31)
• InChIKey: MMYRJJRJCPXRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.168365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0855827
• LogD (pH = 7.4): 3.085542
• Log P: 3.0856154
• 摩尔折射率: 138.1875 cm^3
• 极化性: 48.070324 Å^3
• 极化表面积: 87.02 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -6.81
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 5