4-[(2E)-3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide

• ChemBase编号: 3267
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: c1(ccc(cc1)C(=N)N)N/N=N/c1ccc(cc1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1)N/N=N/c1ccc(cc1)C(=N)N
• InChI: InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
• InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide
• IUPAC传统名: diminazene
• 商标名: Azidin; Berenil; Ganasag; Pirocide
• 别名: Diminazene aceturate; Diminazine; Diminazine aceturate; 4,4'-(1-Triazene-1,3-diyl)bis-benzenecarboximidamide; 4,4'-(Diazoamino)benzamidine; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE; Diminazene

登记号

• CAS号: 536-71-0
• PubChem SID: 46504758; 160966709
• PubChem CID: 2354

理论计算性质

JChem

• Acid pKa: 18.96403
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.0676029
• LogD (pH = 7.4): -3.0398734
• Log P: 1.7629521
• 摩尔折射率: 108.7283 cm^3
• 极化性: 30.101603 Å^3
• 极化表面积: 136.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -3.44
• 溶解度: 1.02e-01 g/l

详细说明

DrugBank - DB03608

• Drug Groups: experimental
• Description: An effective trypanocidal agent.
• External Links: Wikipedia