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

• ChemBase ID: 1645
• Molecular Formular: C17H14N8O
• Molecular Mass: 346.34606
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone; Bis(5-Amidino-2-Benzimidazolyl)Methanone

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4667897
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.233446
• LogD (pH = 7.4): -4.399928
• Log P: -3.4014559
• Molar Refractivity: 116.7539 cm^3
• Polarizability: 38.023384 Å^3
• Polar Surface Area: 174.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.15
• LOG S: -4.41
• Solubility (Water): 1.63e-02 g/l

DETAILS

DrugBank - DB03213

Drug information: experimental

DrugBank - DB01876

Drug information: experimental