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

• ChemBase编号: 616033
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(onc1C(C)C)c1cnc(NCCc2nccnc2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCCc1cnccn1)C
• InChI: InChI=1S/C16H18N6O/c1-11(2)15-21-16(23-22-15)12-3-4-14(20-9-12)19-6-5-13-10-17-7-8-18-13/h3-4,7-11H,5-6H2,1-2H3,(H,19,20)
• InChIKey: OQASCYLLKSKXGW-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-(pyrazin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(2-pyrazinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.956568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.976176
• LogD (pH = 7.4): 2.0982153
• Log P: 2.100029
• 摩尔折射率: 98.4279 cm^3
• 极化性: 32.817173 Å^3
• 极化表面积: 89.62 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: 1
• Log P: 1.59
• LOG S: -4.38
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5