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

• ChemBase ID: 576522
• Molecular Formular: C19H19N5S
• Molecular Mass: 349.45266
• Monoisotopic Mass: 349.13611663
• SMILES: c1(c2c3c(ncc2)cccc3)n(ccn1)CCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CSCCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C19H19N5S/c1-14-18(23-13-22-14)12-25-11-10-24-9-8-21-19(24)16-6-7-20-17-5-3-2-4-15(16)17/h2-9,13H,10-12H2,1H3,(H,22,23)
• InChIKey: FTNBFIOWMVQHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.3859484
• Log P: 2.450935
• Molar Refractivity: 112.2979 cm^3
• Polarizability: 40.750187 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.155432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1498324

供应商提供(Chembridge)

• Log P: 2.31
• LOG S: -3.72
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1