2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase编号: 1540
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: c1(ccc2c(c1)nc(Cc1[nH]c3ccccc3n1)[nH]2)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)nc([nH]2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
• InChIKey: KKJYVDXDZURHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide
• 别名: Hemi-Babim

登记号

• PubChem SID: 160964997; 46508018
• PubChem CID: 1282

理论计算性质

JChem

• Acid pKa: 11.474936
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.95446837
• LogD (pH = 7.4): -0.5784807
• Log P: 1.4550084
• 摩尔折射率: 94.1913 cm^3
• 极化性: 34.056038 Å^3
• 极化表面积: 107.23 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: 1.86
• LOG S: -4.03
• 溶解度: 2.74e-02 g/l

详细说明

DrugBank - DB01767

Drug information: experimental