2-ethoxy-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 856483
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c12C(c3cnc(cc3)OCC)NCCc2[nH]cn1
• Canonical SMILES: CCOc1ccc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H16N4O/c1-2-18-11-4-3-9(7-15-11)12-13-10(5-6-14-12)16-8-17-13/h3-4,7-8,12,14H,2,5-6H2,1H3,(H,16,17)
• InChIKey: CGZKAQWSRDJTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 2-ethoxy-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 4-(6-ethoxypyridin-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.94332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6805666
• LogD (pH = 7.4): 0.5543902
• Log P: 0.7381359
• 摩尔折射率: 68.7624 cm^3
• 极化性: 26.436659 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 0.6
• LOG S: -0.49
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3