5-(2-ethyl-6-methylpyrimidin-4-yl)-1H-indole

• ChemBase编号: 728085
• 分子式: C15H15N3
• 平均质量: 237.2997
• 单一同位素质量: 237.1265975
• SMILES: n1c(c2cc3c([nH]cc3)cc2)cc(nc1CC)C
• Canonical SMILES: CCc1nc(C)cc(n1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H15N3/c1-3-15-17-10(2)8-14(18-15)11-4-5-13-12(9-11)6-7-16-13/h4-9,16H,3H2,1-2H3
• InChIKey: NYRIGJBRFRPGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethyl-6-methylpyrimidin-4-yl)-1H-indole
• IUPAC传统名: 5-(2-ethyl-6-methylpyrimidin-4-yl)-1H-indole
• 别名: 5-(2-ethyl-6-methylpyrimidin-4-yl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.108643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5619974
• LogD (pH = 7.4): 3.5676146
• Log P: 3.5676868
• 摩尔折射率: 72.4158 cm^3
• 极化性: 30.209349 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2