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

• ChemBase编号: 844044
• 分子式: C12H13N5O3S
• 平均质量: 307.32832
• 单一同位素质量: 307.0739103
• SMILES: c12n(cc(n1)CNC(=O)CC1C(=O)NC(=O)N1)c(cs2)C
• Canonical SMILES: Cc1csc2n1cc(n2)CNC(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C12H13N5O3S/c1-6-5-21-12-14-7(4-17(6)12)3-13-9(18)2-8-10(19)16-11(20)15-8/h4-5,8H,2-3H2,1H3,(H,13,18)(H2,15,16,19,20)
• InChIKey: AIEMCYBSEGWCCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617598
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3013505
• LogD (pH = 7.4): -1.2838786
• Log P: -1.2810234
• 摩尔折射率: 84.9888 cm^3
• 极化性: 27.89165 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.52
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 4