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

• ChemBase编号: 538100
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(c(c(nc(n1)C)C)C)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(c1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C14H21N5O2/c1-9-10(2)15-11(3)16-14(9)19(4)8-13-17-12(18-21-13)6-7-20-5/h6-8H2,1-5H3
• InChIKey: YCGDVBBHZBXZIG-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,2,5,6-tetramethylpyrimidin-4-amine
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,5,6-tetramethylpyrimidin-4-amine
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,5,6-tetramethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0466406
• LogD (pH = 7.4): 2.189633
• Log P: 2.2748573
• 摩尔折射率: 82.0544 cm^3
• 极化性: 29.544893 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: 1.05
• LOG S: -2.32
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6