2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 59592
• 分子式: C11H12N4
• 平均质量: 200.23978
• 单一同位素质量: 200.1061964
• SMILES: c12C(NCCc1nc[nH]2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C11H12N4/c1-2-5-12-8(3-1)10-11-9(4-6-13-10)14-7-15-11/h1-3,5,7,10,13H,4,6H2,(H,14,15)
• InChIKey: QAGHLLMJFGLYIP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 887405-39-2
• MDL号: MFCD09749715; MFCD07384681
• PubChem SID: 162064355
• PubChem CID: 16394702

理论计算性质

• Acid pKa: 13.525936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0645273
• LogD (pH = 7.4): 0.1175443
• Log P: 0.20306654
• 摩尔折射率: 56.5489 cm^3
• 极化性: 22.0742 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds