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

• ChemBase ID: 222793
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)NCC)OC
• Canonical SMILES: CCNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)N)C
• InChI: InChI=1S/C17H21N5O2/c1-5-19-17(23)11-9-21(2)14(15(11)24-4)16-20-12-8-10(18)6-7-13(12)22(16)3/h6-9H,5,18H2,1-4H3,(H,19,23)
• InChIKey: YGYFSYMTIUATQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278703
• PubChem CID: 45490478

CALCULATED PROPERTIES

• Acid pKa: 13.44992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6329902
• LogD (pH = 7.4): 1.1612442
• Log P: 1.1760387
• Molar Refractivity: 104.3871 cm^3
• Polarizability: 36.3044 Å^3
• Polar Surface Area: 87.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds