N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 508744
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(noc1CCNc1c(c(ncn1)C)C)Cc1ccccc1
• Canonical SMILES: Cc1ncnc(c1C)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-12-13(2)19-11-20-17(12)18-9-8-16-21-15(22-23-16)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,18,19,20)
• InChIKey: YENJMDFIZQZPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5,6-dimethylpyrimidin-4-amine
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5151532
• LogD (pH = 7.4): 3.050479
• Log P: 3.0645561
• 摩尔折射率: 91.4637 cm^3
• 极化性: 32.869183 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.89
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6