5-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide dihydrochloride

• ChemBase ID: 223160
• Molecular Formular: C17H23Cl2N5O2
• Molecular Mass: 400.30282
• Monoisotopic Mass: 399.12288036
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)NC)OCC.Cl.Cl
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)N)C)C(=O)NC.Cl.Cl
• InChI: InChI=1S/C17H21N5O2.2ClH/c1-5-24-15-11(17(23)19-2)9-21(3)14(15)16-20-12-8-10(18)6-7-13(12)22(16)4;;/h6-9H,5,18H2,1-4H3,(H,19,23);2*1H
• InChIKey: GJHKWXBKZKWTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide dihydrochloride
• IUPAC Traditional name: 5-(5-amino-1-methyl-1,3-benzodiazol-2-yl)-4-ethoxy-N,1-dimethylpyrrole-3-carboxamide dihydrochloride

Database IDs

• PubChem SID: 164279070
• PubChem CID: 52994287

CALCULATED PROPERTIES

• Acid pKa: 13.3414545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63446915
• LogD (pH = 7.4): 1.1613204
• Log P: 1.1760387
• Molar Refractivity: 104.3871 cm^3
• Polarizability: 36.304375 Å^3
• Polar Surface Area: 87.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds