5-ethyl-N,2-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 635879
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(onc1CCN(c1nc(ncc1CC)C)C)C(C)C
• Canonical SMILES: CCc1cnc(nc1N(CCc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C15H23N5O/c1-6-12-9-16-11(4)17-14(12)20(5)8-7-13-18-15(10(2)3)21-19-13/h9-10H,6-8H2,1-5H3
• InChIKey: YSWBOQGLSPNCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethylpyrimidin-4-amine
• 别名: 5-ethyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2369685
• LogD (pH = 7.4): 3.8885765
• Log P: 3.90957
• 摩尔折射率: 84.8119 cm^3
• 极化性: 30.655788 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.54
• LOG S: -3.48
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6