1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 411407
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(C(=O)N2C(CN(c3ncccn3)CC2)C(=O)O)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C16H19N5O4/c1-3-12-19-10(2)13(25-12)14(22)21-8-7-20(9-11(21)15(23)24)16-17-5-4-6-18-16/h4-6,11H,3,7-9H2,1-2H3,(H,23,24)
• InChIKey: OQGBMLKAXJSTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8336987
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6309719
• LogD (pH = 7.4): -3.0727375
• Log P: -0.25393406
• 摩尔折射率: 88.1646 cm^3
• 极化性: 32.62921 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.48
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4