3-(5-ethylpyrimidin-2-yl)-5-methyl-1H-indole

• ChemBase编号: 615280
• 分子式: C15H15N3
• 平均质量: 237.2997
• 单一同位素质量: 237.1265975
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C15H15N3/c1-3-11-7-17-15(18-8-11)13-9-16-14-5-4-10(2)6-12(13)14/h4-9,16H,3H2,1-2H3
• InChIKey: JZOKGYQCUVCWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethylpyrimidin-2-yl)-5-methyl-1H-indole
• IUPAC传统名: 3-(5-ethylpyrimidin-2-yl)-5-methyl-1H-indole
• 别名: 3-(5-ethylpyrimidin-2-yl)-5-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.933402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9370942
• LogD (pH = 7.4): 3.9371138
• Log P: 3.9371142
• 摩尔折射率: 83.9033 cm^3
• 极化性: 29.49522 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: 3.69
• LOG S: -4.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2