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

• ChemBase编号: 449829
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: o1c(nnc1CCC)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CCCc1nnc(o1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H19N5O/c1-4-5-12-17-18-13(19-12)14-7-6-11-15-9(2)8-10(3)16-11/h8H,4-7H2,1-3H3,(H,14,18)
• InChIKey: NUXQGKOAEMYFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.841012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2596232
• LogD (pH = 7.4): 1.2711222
• Log P: 1.2712862
• 摩尔折射率: 74.9893 cm^3
• 极化性: 26.990023 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: 1.62
• LOG S: -2.49
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6