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

• ChemBase编号: 587525
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C15H15N5O3S/c21-12(8-20-13(22)7-18-15(20)23)17-6-3-11-9-24-14(19-11)10-1-4-16-5-2-10/h1-2,4-5,9H,3,6-8H2,(H,17,21)(H,18,23)
• InChIKey: HJYVIVCSGKLOCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.737544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8262792
• LogD (pH = 7.4): -0.8230408
• Log P: -0.8229793
• 摩尔折射率: 95.6892 cm^3
• 极化性: 33.371937 Å^3
• 极化表面积: 104.29 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: -0.48
• LOG S: -2.62
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6