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

• ChemBase编号: 609918
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: n1c(onc1c1ccncc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C13H12N6O/c1-2-15-13-16-7-10(8-17-13)12-18-11(19-20-12)9-3-5-14-6-4-9/h3-8H,2H2,1H3,(H,15,16,17)
• InChIKey: BINUJXHJXBRYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• 别名: N-ethyl-5-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.922895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5257411
• LogD (pH = 7.4): 1.5263717
• Log P: 1.5263797
• 摩尔折射率: 96.5826 cm^3
• 极化性: 28.144472 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.37
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4