2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

• ChemBase编号: 793412
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)CC#Cc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-3-11-21(12-7-10-16-8-5-4-6-9-16)17(23)14-22-13-15(2)18(24)20-19(22)25/h4-6,8-9,13H,3,11-12,14H2,1-2H3,(H,20,24,25)
• InChIKey: CAGSGBAVZOJVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 10.001404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9599624
• LogD (pH = 7.4): 1.9589022
• Log P: 1.9599758
• 摩尔折射率: 92.4404 cm^3
• 极化性: 35.82906 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.35
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7