5-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylpyrimidin-4-amine

• ChemBase编号: 766463
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(noc1CNc1nc(ncc1CC)C)COC
• Canonical SMILES: COCc1noc(n1)CNc1nc(C)ncc1CC
• InChI: InChI=1S/C12H17N5O2/c1-4-9-5-13-8(2)15-12(9)14-6-11-16-10(7-18-3)17-19-11/h5H,4,6-7H2,1-3H3,(H,13,14,15)
• InChIKey: QGAJYFGJZYCULD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.878424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9713987
• LogD (pH = 7.4): 1.6359106
• Log P: 1.6577969
• 摩尔折射率: 73.1297 cm^3
• 极化性: 26.03409 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: 0.6
• LOG S: -1.64
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6