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

• ChemBase ID: 222887
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-10(2)19(26)21-11-6-7-14-13(8-11)22-18(24(14)4)15-16(27-5)12(17(20)25)9-23(15)3/h6-10H,1-5H3,(H2,20,25)(H,21,26)
• InChIKey: SCMVANIBPCTBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278797
• PubChem CID: 45490546

CALCULATED PROPERTIES

• Acid pKa: 12.872196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.869861
• LogD (pH = 7.4): 1.9052421
• Log P: 1.9057131
• Molar Refractivity: 114.1058 cm^3
• Polarizability: 40.051804 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds