2-(6-carbamimidoyl-1H-1,3-benzodiazole-2-carbonyl)-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase编号: 1645
• 分子式: C17H14N8O
• 平均质量: 346.34606
• 单一同位素质量: 346.12905711
• SMILES: NC(=N)c1ccc2[nH]c(nc2c1)C(=O)c1[nH]c2ccc(cc2n1)C(=N)N
• Canonical SMILES: O=C(c1nc2c([nH]1)ccc(c2)C(=N)N)c1nc2c([nH]1)ccc(c2)C(=N)N
• InChI: InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
• InChIKey: VVVXDHROXQUONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-carbamimidoyl-1H-1,3-benzodiazole-2-carbonyl)-1H-1,3-benzodiazole-5-carboximidamide; 2-(5-carbamimidoyl-1,3-benzodiazole-2-carbonyl)-1,3-benzodiazole-5-carboximidamide
• IUPAC传统名: 2-(5-carbamimidoyl-3H-1,3-benzodiazole-2-carbonyl)-1H-1,3-benzodiazole-5-carboximidamide; 2-(5-carbamimidoyl-1,3-benzodiazole-2-carbonyl)-1,3-benzodiazole-5-carboximidamide
• 别名: Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone; Bis(5-Amidino-2-Benzimidazolyl)Methanone

登记号

• PubChem SID: 160965102; 46508532; 46505794
• PubChem CID: 2280; 2281

理论计算性质

JChem

• Acid pKa: 7.4667897
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -4.233446
• LogD (pH = 7.4): -4.399928
• Log P: -3.4014559
• 摩尔折射率: 116.7539 cm^3
• 极化性: 38.023384 Å^3
• 极化表面积: 174.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.15
• LOG S: -4.41
• 溶解度: 1.63e-02 g/l

详细说明

DrugBank - DB03213

Drug information: experimental

DrugBank - DB01876

Drug information: experimental