N,6-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 687001
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(onc1CCN(c1nc(nc(c1)C)c1cnccc1)C)C(C)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N6O/c1-12(2)18-21-15(23-25-18)7-9-24(4)16-10-13(3)20-17(22-16)14-6-5-8-19-11-14/h5-6,8,10-12H,7,9H2,1-4H3
• InChIKey: LCPMITJJWWUEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,6-dimethyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3180668
• LogD (pH = 7.4): 3.7887914
• Log P: 3.7998242
• 摩尔折射率: 108.391 cm^3
• 极化性: 36.413624 Å^3
• 极化表面积: 80.83 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: 2.23
• LOG S: -3.58
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6