1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxamide

• ChemBase编号: 120121
• 分子式: C7H10N4O
• 平均质量: 166.1805
• 单一同位素质量: 166.08546096
• SMILES: c12c(nc[nH]2)CNC(C1)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2c(CN1)nc[nH]2
• InChI: InChI=1S/C7H10N4O/c8-7(12)5-1-4-6(2-9-5)11-3-10-4/h3,5,9H,1-2H2,(H2,8,12)(H,10,11)
• InChIKey: PKHMCXYXGDYUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxamide
• IUPAC传统名: 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxamide
• 别名: 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxamide; 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxamide

登记号

• MDL号: MFCD17430321
• PubChem SID: 162214474
• PubChem CID: 14859063

理论计算性质

• Acid pKa: 12.436065
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.082209
• LogD (pH = 7.4): -1.9661185
• Log P: -1.8912183
• 摩尔折射率: 42.6882 cm^3
• 极化性: 16.546661 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 249 - 251°C
• 疏水性(logP): -2.19

产品相关信息

• 纯度: 95%
• 分类: Genuine Natural Compounds