2-ethoxy-3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}pyridine

• ChemBase编号: 373310
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1c2c([nH]c1C)cc(c1c(nccc1)OCC)cn2
• Canonical SMILES: CCOc1ncccc1c1cnc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C14H14N4O/c1-3-19-14-11(5-4-6-15-14)10-7-12-13(16-8-10)18-9(2)17-12/h4-8H,3H2,1-2H3,(H,16,17,18)
• InChIKey: CUOVWDKDTRIPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}pyridine
• IUPAC传统名: 2-ethoxy-3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}pyridine
• 别名: 6-(2-ethoxypyridin-3-yl)-2-methyl-1H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 10.990397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7052045
• LogD (pH = 7.4): 1.7128506
• Log P: 1.713048
• 摩尔折射率: 73.3297 cm^3
• 极化性: 29.294064 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: 2.19
• LOG S: -2.93
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3