N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 594696
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCCc1nc(no1)C1CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H21N5O3/c1-3-12-18-9(2)11(16(23)19-12)8-13(22)17-7-6-14-20-15(21-24-14)10-4-5-10/h10H,3-8H2,1-2H3,(H,17,22)(H,18,19,23)
• InChIKey: UAMFDGTVUXWNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.187867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66470504
• LogD (pH = 7.4): 0.6583776
• Log P: 0.6647895
• 摩尔折射率: 88.4168 cm^3
• 极化性: 32.68031 Å^3
• 极化表面积: 109.48 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: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.49
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 7