N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 710848
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c(c(on1)C)CO)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: OCc1c(C)onc1C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H18N4O3/c1-8-6-9(2)17-12(16-8)4-5-15-14(20)13-11(7-19)10(3)21-18-13/h6,19H,4-5,7H2,1-3H3,(H,15,20)
• InChIKey: TYFSDRFQHRXOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.271899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.089693405
• LogD (pH = 7.4): 0.090440534
• Log P: 0.09045549
• 摩尔折射率: 77.7387 cm^3
• 极化性: 28.47844 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.74
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5