2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 602955
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(n(ccn1)CCC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C16H22N4/c1-2-10-19-12-9-18-16(19)13-20-11-5-7-15(20)14-6-3-4-8-17-14/h3-4,6,8-9,12,15H,2,5,7,10-11,13H2,1H3
• InChIKey: RTWWSKJFVMORID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2301174
• LogD (pH = 7.4): 2.134811
• Log P: 2.1783717
• Molar Refractivity: 80.2716 cm^3
• Polarizability: 31.290833 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -0.29
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5