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

• ChemBase编号: 767936
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(nc(cc(n1)C)C)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C13H19N5O2/c1-9-7-10(2)15-13(14-9)18(3)8-12-16-11(17-20-12)5-6-19-4/h7H,5-6,8H2,1-4H3
• InChIKey: WITSWDVDSNCGQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.310839
• LogD (pH = 7.4): 1.4148586
• Log P: 1.4163649
• 摩尔折射率: 76.6128 cm^3
• 极化性: 27.790956 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 0.25
• LOG S: -2.75
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6