2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 666122
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: c1(n(ccn1)C)CN1CC(C1)c1ncccc1
• Canonical SMILES: Cn1ccnc1CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C13H16N4/c1-16-7-6-15-13(16)10-17-8-11(9-17)12-4-2-3-5-14-12/h2-7,11H,8-10H2,1H3
• InChIKey: DTOMRTIZOATYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 2-{1-[(1-methylimidazol-2-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35086718
• LogD (pH = 7.4): 0.6440656
• Log P: 0.69909257
• Molar Refractivity: 66.5 cm^3
• Polarizability: 25.682775 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.21
• LOG S: 0.64
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3