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

• ChemBase ID: 222943
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)N)C)C(=O)NCC(C)C
• InChI: InChI=1S/C19H25N5O2/c1-11(2)9-21-19(25)13-10-23(3)16(17(13)26-5)18-22-14-8-12(20)6-7-15(14)24(18)4/h6-8,10-11H,9,20H2,1-5H3,(H,21,25)
• InChIKey: WISHMHXZOHBFMD-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-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-amino-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278853
• PubChem CID: 45490587

CALCULATED PROPERTIES

• Acid pKa: 13.442581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5204865
• LogD (pH = 7.4): 2.0487394
• Log P: 2.063534
• Molar Refractivity: 113.3827 cm^3
• Polarizability: 39.990234 Å^3
• Polar Surface Area: 87.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds