2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(thiophen-3-yl)propan-2-yl]acetamide

• ChemBase编号: 394271
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(=O)n(CC(=O)NC(Cc2cscc2)C)cccn1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C13H15N3O2S/c1-10(7-11-3-6-19-9-11)15-12(17)8-16-5-2-4-14-13(16)18/h2-6,9-10H,7-8H2,1H3,(H,15,17)
• InChIKey: WAZCCXOFNWBCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.112346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68213755
• LogD (pH = 7.4): 0.68213767
• Log P: 0.68213767
• 摩尔折射率: 73.6712 cm^3
• 极化性: 27.771727 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.82
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5