5-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}quinoline

• ChemBase ID: 480148
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: n1(c(c2cnc(nc2)N2CCCC2)ncc1)c1c2c(nccc2)ccc1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)c1nccn1c1cccc2c1cccn2
• InChI: InChI=1S/C20H18N6/c1-2-11-25(10-1)20-23-13-15(14-24-20)19-22-9-12-26(19)18-7-3-6-17-16(18)5-4-8-21-17/h3-9,12-14H,1-2,10-11H2
• InChIKey: FTNAZHXPKXOIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}quinoline
• IUPAC Traditional name: 5-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]imidazol-1-yl}quinoline
• Synonyms: 5-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-imidazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• Polarizability: 40.34523 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8916404
• LogD (pH = 7.4): 3.182547
• Log P: 3.1879523
• Molar Refractivity: 121.6092 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 4.12
• LOG S: -5.21