2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 831857
• 分子式: C13H12N6O3S
• 平均质量: 332.33778
• 单一同位素质量: 332.06915927
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1csc(n1)c1nccnc1
• InChI: InChI=1S/C13H12N6O3S/c20-10(6-19-11(21)5-17-13(19)22)16-3-8-7-23-12(18-8)9-4-14-1-2-15-9/h1-2,4,7H,3,5-6H2,(H,16,20)(H,17,22)
• InChIKey: CDQLFPRLRJJNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.611671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8918152
• LogD (pH = 7.4): -1.8918403
• Log P: -1.8918141
• 摩尔折射率: 88.4609 cm^3
• 极化性: 30.725962 Å^3
• 极化表面积: 117.18 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: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.93
• 极化表面积: 117.18 Å^2
• 可自由旋转的化学键: 5