2-methyl-3-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase编号: 560781
• 分子式: C16H13N5O
• 平均质量: 291.30732
• 单一同位素质量: 291.11201006
• SMILES: c1(nc(on1)Cc1c([nH]c2c1cccc2)C)c1ncccn1
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)c1ncccn1)cccc2
• InChI: InChI=1S/C16H13N5O/c1-10-12(11-5-2-3-6-13(11)19-10)9-14-20-16(21-22-14)15-17-7-4-8-18-15/h2-8,19H,9H2,1H3
• InChIKey: NPALAAQEIVXORK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.090738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2116752
• LogD (pH = 7.4): 3.2116752
• Log P: 3.2116752
• 摩尔折射率: 104.4232 cm^3
• 极化性: 31.591496 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.97
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3