2-[(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,3-benzodiazole-6-carboximidamide

• ChemBase编号: 1479
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(=N)N)[nH]c2c1
• Canonical SMILES: NC(=N)c1ccc2c(c1)[nH]c(n2)Cc1nc2c([nH]1)cc(cc2)C(=N)N
• InChI: InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
• InChIKey: QZKOOEFIMWKZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,3-benzodiazole-6-carboximidamide
• IUPAC传统名: 2-[(5-carbamimidoyl-3H-1,3-benzodiazol-2-yl)methyl]-3H-1,3-benzodiazole-5-carboximidamide
• 别名: Bis(5-Amidino-Benzimidazolyl)Methane

登记号

• PubChem SID: 46505413; 160964938
• PubChem CID: 2387; 2386

理论计算性质

JChem

• Acid pKa: 10.935011
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -4.3975616
• LogD (pH = 7.4): -4.0601487
• Log P: -0.22268943
• 摩尔折射率: 115.8638 cm^3
• 极化性: 37.71784 Å^3
• 极化表面积: 157.1 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: 0.03
• LOG S: -4.48
• 溶解度: 1.35e-02 g/l

详细说明

DrugBank - DB01705

Drug information: experimental