2-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 762954
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1([nH]c(nc1C)CC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC1c1ccccn1)C
• InChI: InChI=1S/C16H22N4/c1-3-16-18-12(2)14(19-16)11-20-10-6-8-15(20)13-7-4-5-9-17-13/h4-5,7,9,15H,3,6,8,10-11H2,1-2H3,(H,18,19)
• InChIKey: NUNXTIWXTRRPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53443086
• LogD (pH = 7.4): 1.5965834
• Log P: 1.8771708
• Molar Refractivity: 80.3119 cm^3
• Polarizability: 31.215927 Å^3
• Polar Surface Area: 44.81 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: 1.72
• LOG S: -0.33
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4