4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine

• ChemBase ID: 757022
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(n(ccn1)CCC)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C21H25N5/c1-2-11-26-13-10-24-21(26)16-25-12-6-19(15-25)18-5-9-23-20(14-18)17-3-7-22-8-4-17/h3-5,7-10,13-14,19H,2,6,11-12,15-16H2,1H3
• InChIKey: VMRDOBFFVWSDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• IUPAC Traditional name: 4-{1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• Synonyms: 4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14224045
• LogD (pH = 7.4): 1.8435707
• Log P: 2.4746506
• Molar Refractivity: 103.6098 cm^3
• Polarizability: 41.306297 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -2.67
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6