2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 593297
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCc1nc(cs1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-22-17(24)13(10-20-18(22)25)9-15(23)19-8-7-16-21-14(11-26-16)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,19,23)(H,20,25)
• InChIKey: JFKIRFMLERDZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.559277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0314767
• LogD (pH = 7.4): 1.0312188
• Log P: 1.0315167
• 摩尔折射率: 96.82 cm^3
• 极化性: 38.297127 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6