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

• ChemBase编号: 487379
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Cc1c(C)nc([nH]c1=O)C)CC
• InChI: InChI=1S/C16H23N5O3/c1-5-7-14-19-13(20-24-14)9-21(6-2)15(22)8-12-10(3)17-11(4)18-16(12)23/h5-9H2,1-4H3,(H,17,18,23)
• InChIKey: VEQKADQHVFJVBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76434255
• LogD (pH = 7.4): 0.7584253
• Log P: 0.7644221
• 摩尔折射率: 90.5645 cm^3
• 极化性: 33.392063 Å^3
• 极化表面积: 100.69 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: 1
• Log P: -0.62
• LOG S: -2.41
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 7