4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 530665
• 分子式: C16H11N7O
• 平均质量: 317.30484
• 单一同位素质量: 317.10250801
• SMILES: n1c(noc1c1c(nc(nc1)N)c1ccccc1)c1nnccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H11N7O/c17-16-18-9-11(13(20-16)10-5-2-1-3-6-10)15-21-14(23-24-15)12-7-4-8-19-22-12/h1-9H,(H2,17,18,20)
• InChIKey: CXTFKBZEJHZYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-phenyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• 别名: 4-phenyl-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrimidinamine

理论计算性质

JChem

• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.371033
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1336572
• LogD (pH = 7.4): 2.1348162
• Log P: 2.134831
• 摩尔折射率: 110.5961 cm^3
• 极化性: 34.543354 Å^3

Provided by Chembridge

• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.06