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

• ChemBase ID: 222806
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)N)C)C(=O)NC(C)C
• InChI: InChI=1S/C18H23N5O2/c1-10(2)20-18(24)12-9-22(3)15(16(12)25-5)17-21-13-8-11(19)6-7-14(13)23(17)4/h6-10H,19H2,1-5H3,(H,20,24)
• InChIKey: UHEVEJNAORWJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278716
• PubChem CID: 45490489

CALCULATED PROPERTIES

• Acid pKa: 13.558204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0495795
• LogD (pH = 7.4): 1.57782
• Log P: 1.5926137
• Molar Refractivity: 108.8059 cm^3
• Polarizability: 38.14712 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