4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide

• ChemBase ID: 2095
• Molecular Formular: C25H25N7
• Molecular Mass: 423.5129
• Monoisotopic Mass: 423.21714384
• SMILES: Cn1c(CNc2ccc(cc2)C(=N)N)nc2c1ccc(Cn1c(C)nc3c1cccc3)c2
• Canonical SMILES: NC(=N)c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
• InChIKey: IRKPNOLLMNHSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide
• IUPAC Traditional name: 4-[({1-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,3-benzodiazol-2-yl}methyl)amino]benzenecarboximidamide
• Synonyms: 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine

Database IDs

• PubChem SID: 46506387; 160965549
• PubChem CID: 445756

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.158268
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19806312
• LogD (pH = 7.4): 0.59256804
• Log P: 3.0315382
• Molar Refractivity: 138.5316 cm^3
• Polarizability: 50.175213 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.68
• LOG S: -3.98
• Solubility (Water): 4.47e-02 g/l

DETAILS

DrugBank - DB02354

Drug information: experimental