2-(2-hydroxy-5-methoxyphenyl)-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase编号: 1673
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(ccc2c(c1)nc([nH]2)c1cc(OC)ccc1O)C(=N)N
• Canonical SMILES: COc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=N)N)O
• InChI: InChI=1S/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)
• InChIKey: ZFCKHJJALHETHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160965130; 46507634
• PubChem CID: 5353303; 5353304

理论计算性质

JChem

• Acid pKa: 9.079832
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.67063034
• LogD (pH = 7.4): -0.12422396
• Log P: 1.2901335
• 摩尔折射率: 100.1867 cm^3
• 极化性: 31.734882 Å^3
• 极化表面积: 108.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -3.6
• 溶解度: 8.02e-02 g/l

详细说明

DrugBank - DB01905

Drug information: experimental