N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 759129
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(nc(nc(c1C)C)C)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C13H19N5O2/c1-8-9(2)15-10(3)16-13(8)14-7-11-17-12(20-18-11)5-6-19-4/h5-7H2,1-4H3,(H,14,15,16)
• InChIKey: ZKHGLGUPPSJNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.45675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32154277
• LogD (pH = 7.4): 1.5260614
• Log P: 1.6290659
• 摩尔折射率: 77.8196 cm^3
• 极化性: 27.715908 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.75
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6