2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzen-1-olate

• ChemBase ID: 3859
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: NCCc1cc(c2ccccc2)c([O-])c(c1)c1[nH]c2ccc(cc2n1)C(=[NH2+])N
• Canonical SMILES: NCCc1cc(c2nc3c([nH]2)ccc(c3)C(=[NH2+])N)c(c(c1)c1ccccc1)[O-]
• InChI: InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)
• InChIKey: YYUZFCLHOQHMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzen-1-olate
• IUPAC Traditional name: 2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzenolate
• Synonyms: CRA_23653

Database IDs

• PubChem SID: 46506962; 160967296
• PubChem CID: 5326688

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.566698
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9960898
• LogD (pH = 7.4): -0.40759024
• Log P: 2.8022995
• Molar Refractivity: 142.8649 cm^3
• Polarizability: 45.12408 Å^3
• Polar Surface Area: 126.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -5.42
• Solubility (Water): 1.62e-03 g/l

DETAILS

DrugBank - DB04246

Drug information: experimental