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

• ChemBase编号: 645911
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(nc(no1)CCOC)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: COCCc1noc(n1)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C12H17N5O2/c1-8-9(7-13-12(14-8)17(2)3)11-15-10(16-19-11)5-6-18-4/h7H,5-6H2,1-4H3
• InChIKey: TWBCPJRDLDWMDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.373815
• LogD (pH = 7.4): 1.3747412
• Log P: 1.3747531
• 摩尔折射率: 83.1833 cm^3
• 极化性: 26.698565 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.67
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5