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

• ChemBase ID: 222772
• Molecular Formular: C16H21Cl2N5O2
• Molecular Mass: 386.27624
• Monoisotopic Mass: 385.1072303
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)NC)OC.Cl.Cl
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)N)C.Cl.Cl
• InChI: InChI=1S/C16H19N5O2.2ClH/c1-18-16(22)10-8-20(2)13(14(10)23-4)15-19-11-7-9(17)5-6-12(11)21(15)3;;/h5-8H,17H2,1-4H3,(H,18,22);2*1H
• InChIKey: XJNQVALYXVDCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278682
• PubChem CID: 52994283

CALCULATED PROPERTIES

• Log P: 0.81923074
• Molar Refractivity: 99.6385 cm^3
• Polarizability: 34.462093 Å^3
• Polar Surface Area: 87.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.344146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27616793
• LogD (pH = 7.4): 0.8044353

PROPERTIES

Product Information

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