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

• ChemBase ID: 222957
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)N)C)C(=O)N
• InChI: InChI=1S/C15H17N5O2/c1-19-7-9(14(17)21)13(22-3)12(19)15-18-10-6-8(16)4-5-11(10)20(15)2/h4-7H,16H2,1-3H3,(H2,17,21)
• InChIKey: BMKKQNVMSKUGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278867
• PubChem CID: 45490600

CALCULATED PROPERTIES

• Acid pKa: 12.980069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05235881
• LogD (pH = 7.4): 0.5807538
• Log P: 0.5955547
• Molar Refractivity: 94.7418 cm^3
• Polarizability: 32.620354 Å^3
• Polar Surface Area: 101.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds