2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 697547
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(nc2c([nH]1)cccc2)c1n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5/c1-21-10-4-5-13(21)8-11-22-12-9-18-17(22)16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3,(H,19,20)
• InChIKey: BNMKOKPWZDHJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.35747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1884831
• LogD (pH = 7.4): -0.17407125
• Log P: 1.8512799
• Molar Refractivity: 107.9827 cm^3
• Polarizability: 34.690994 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -2.93
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4