2-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-ol

• ChemBase ID: 222982
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)N1CCCC1)O
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCC1
• InChI: InChI=1S/C18H21N5O2/c1-21-10-12(18(25)23-7-3-4-8-23)16(24)15(21)17-20-13-9-11(19)5-6-14(13)22(17)2/h5-6,9-10,24H,3-4,7-8,19H2,1-2H3
• InChIKey: CFVVEZPTHWGCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-ol
• IUPAC Traditional name: 2-(5-amino-1-methyl-1,3-benzodiazol-2-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-3-ol

Database IDs

• PubChem SID: 164278892
• PubChem CID: 45490619

CALCULATED PROPERTIES

• Acid pKa: 7.4468093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3974823
• LogD (pH = 7.4): 1.6608386
• Log P: 1.7824934
• Molar Refractivity: 107.5939 cm^3
• Polarizability: 37.34421 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds