8-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}quinoline

• ChemBase ID: 578304
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: n1(c(c2nc(ncc2)C(C)C)ncc1)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nccc(n1)c1nccn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C19H17N5/c1-13(2)18-21-10-8-15(23-18)19-22-11-12-24(19)16-7-3-5-14-6-4-9-20-17(14)16/h3-13H,1-2H3
• InChIKey: IDYHNKCNWWILSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}quinoline
• IUPAC Traditional name: 8-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]quinoline
• Synonyms: 8-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0588126
• LogD (pH = 7.4): 4.0641937
• Log P: 4.0642624
• Molar Refractivity: 113.1474 cm^3
• Polarizability: 38.060303 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -4.94
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3