3-(2,5-dioxoimidazolidin-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase编号: 542125
• 分子式: C12H13N5O3S
• 平均质量: 307.32832
• 单一同位素质量: 307.0739103
• SMILES: c12nc(cn1ccs2)CNC(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C(NCc1cn2c(n1)scc2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C12H13N5O3S/c18-9(2-1-8-10(19)16-11(20)15-8)13-5-7-6-17-3-4-21-12(17)14-7/h3-4,6,8H,1-2,5H2,(H,13,18)(H2,15,16,19,20)
• InChIKey: KIDMYERBDLHSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.633654
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.201864
• LogD (pH = 7.4): -1.1945493
• Log P: -1.1919235
• 摩尔折射率: 84.5941 cm^3
• 极化性: 27.96565 Å^3
• 极化表面积: 104.6 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: 4
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.28
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 5