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

• ChemBase编号: 701286
• 分子式: C14H14N6O3S
• 平均质量: 346.36436
• 单一同位素质量: 346.08480934
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: C(c1csc(n1)c1cnccn1)NC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H14N6O3S/c21-11(2-1-9-12(22)20-14(23)19-9)17-5-8-7-24-13(18-8)10-6-15-3-4-16-10/h3-4,6-7,9H,1-2,5H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: YOYDMPGUPBKPMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3778923
• LogD (pH = 7.4): -1.380356
• Log P: -1.37786
• 摩尔折射率: 92.7639 cm^3
• 极化性: 32.54743 Å^3
• 极化表面积: 125.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.634286

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.26
• LOG S: -1.96
• 极化表面积: 125.97 Å^2
• 可自由旋转的化学键: 6