2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide

• ChemBase编号: 530053
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCc1nc2n(nc(s2)C)c1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C14H18N6O3S/c1-3-4-19-12(22)10(17-13(19)23)5-11(21)15-6-9-7-20-14(16-9)24-8(2)18-20/h7,10H,3-6H2,1-2H3,(H,15,21)(H,17,23)
• InChIKey: KOLLWHBSBKUMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.895495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2667638
• LogD (pH = 7.4): -0.26522568
• Log P: -0.26506716
• 摩尔折射率: 106.5458 cm^3
• 极化性: 32.534367 Å^3
• 极化表面积: 108.7 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: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.13
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 6