2-(2-oxo-1,2-dihydropyridin-3-yl)-1H-1,3-benzodiazole-6-carboximidamide

• ChemBase编号: 4024
• 分子式: C13H11N5O
• 平均质量: 253.25934
• 单一同位素质量: 253.09636
• SMILES: NC(=N)c1ccc2nc([nH]c2c1)c1ccc[nH]c1=O
• Canonical SMILES: NC(=N)c1ccc2c(c1)[nH]c(n2)c1ccc[nH]c1=O
• InChI: InChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)
• InChIKey: PUOKYJMONGPAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyridin-3-yl)-1H-1,3-benzodiazole-6-carboximidamide
• IUPAC传统名: 2-(2-oxo-1H-pyridin-3-yl)-3H-1,3-benzodiazole-5-carboximidamide
• 别名: 2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine

登记号

• PubChem SID: 160967459; 46506935
• PubChem CID: 5353308; 5353309

理论计算性质

JChem

• Acid pKa: 7.784437
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.147881
• LogD (pH = 7.4): -2.2379906
• Log P: -2.36504
• 摩尔折射率: 82.5576 cm^3
• 极化性: 27.613064 Å^3
• 极化表面积: 107.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.08
• LOG S: -3.14
• 溶解度: 2.10e-01 g/l

详细说明

DrugBank - DB04442

Drug information: experimental