5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyridin-3-yloxy)ethyl]pyridin-2-amine

• ChemBase编号: 431159
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1C(C)C)c1cnc(NCCOc2cnccc2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCCOc1cccnc1)C
• InChI: InChI=1S/C17H19N5O2/c1-12(2)16-21-17(24-22-16)13-5-6-15(20-10-13)19-8-9-23-14-4-3-7-18-11-14/h3-7,10-12H,8-9H2,1-2H3,(H,19,20)
• InChIKey: LLILPSOFJYVQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyridin-3-yloxy)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(pyridin-3-yloxy)ethyl]pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(3-pyridinyloxy)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.61737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6676645
• LogD (pH = 7.4): 2.8540015
• Log P: 2.8567076
• 摩尔折射率: 102.3472 cm^3
• 极化性: 34.466118 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.46
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6