5-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-2-methoxypyridine

• ChemBase编号: 411754
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: [nH]1c2c(nc1CC)cc(cn2)c1cnc(cc1)OC
• Canonical SMILES: CCc1[nH]c2c(n1)cc(cn2)c1ccc(nc1)OC
• InChI: InChI=1S/C14H14N4O/c1-3-12-17-11-6-10(8-16-14(11)18-12)9-4-5-13(19-2)15-7-9/h4-8H,3H2,1-2H3,(H,16,17,18)
• InChIKey: DWMFWLDALMIGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-2-methoxypyridine
• IUPAC传统名: 5-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-2-methoxypyridine
• 别名: 2-ethyl-6-(6-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.246644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.097421
• LogD (pH = 7.4): 2.099205
• Log P: 2.0992334
• 摩尔折射率: 71.5878 cm^3
• 极化性: 29.281946 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.05
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3