2-(2-hydroxyphenyl)-1H-1,3-benzodiazole-6-carboximidamide

• ChemBase编号: 2034
• 分子式: C14H12N4O
• 平均质量: 252.27128
• 单一同位素质量: 252.10111102
• SMILES: c1(ccc2c(c1)[nH]c(n2)c1ccccc1O)C(=N)N
• Canonical SMILES: Oc1ccccc1c1nc2c([nH]1)cc(cc2)C(=N)N
• InChI: InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)
• InChIKey: URJKRCBBKTXOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1H-1,3-benzodiazole-6-carboximidamide
• IUPAC传统名: 2-(2-hydroxyphenyl)-3H-1,3-benzodiazole-5-carboximidamide
• 别名: 2-(2-Hydroxy-Phenyl)-3h-Benzoimidazole-5-Carboxamidine

登记号

• PubChem SID: 160965489; 46505811
• PubChem CID: 5353306; 5353307

理论计算性质

JChem

• Acid pKa: 9.091865
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.54108936
• LogD (pH = 7.4): 0.02726351
• Log P: 1.4467351
• 摩尔折射率: 93.7235 cm^3
• 极化性: 29.240446 Å^3
• 极化表面积: 98.78 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: 0.65
• LOG S: -3.55
• 溶解度: 8.14e-02 g/l

详细说明

DrugBank - DB02287

Drug information: experimental