2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 453769
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2n(cnc2)CC)CCC1
• Canonical SMILES: CCn1cncc1CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H23N5/c1-3-22-12-19-10-14(22)11-23-8-4-5-17(23)18-20-15-7-6-13(2)9-16(15)21-18/h6-7,9-10,12,17H,3-5,8,11H2,1-2H3,(H,20,21)
• InChIKey: XJAJSZVQAIDPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(3-ethylimidazol-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0420535
• LogD (pH = 7.4): 2.3826373
• Log P: 2.5117307
• Molar Refractivity: 92.2559 cm^3
• Polarizability: 36.447853 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: 1.71
• LOG S: -1.91
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4