4-[5-(2,4-dimethylpyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indole

• ChemBase编号: 579946
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: n1c(noc1c1c(nc(nc1)C)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1ncc(c(n1)C)c1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H13N5O/c1-9-13(8-18-10(2)19-9)16-20-15(21-22-16)12-4-3-5-14-11(12)6-7-17-14/h3-8,17H,1-2H3
• InChIKey: BLKSNKXVNNUQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,4-dimethylpyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indole
• IUPAC传统名: 4-[5-(2,4-dimethylpyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indole
• 别名: 4-[5-(2,4-dimethyl-5-pyrimidinyl)-1,2,4-oxadiazol-3-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.954615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.106474
• LogD (pH = 7.4): 3.1067119
• Log P: 3.106715
• 摩尔折射率: 104.1535 cm^3
• 极化性: 32.967937 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.03
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2