N-ethyl-6-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase ID: 696516
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CC)c2c(nc(c1)c1cnc(nc1)C)ccc(c2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(C)cc2)c1cnc(nc1)C)Cc1nccn1C
• InChI: InChI=1S/C23H24N6O/c1-5-29(14-22-24-8-9-28(22)4)23(30)19-11-21(17-12-25-16(3)26-13-17)27-20-7-6-15(2)10-18(19)20/h6-13H,5,14H2,1-4H3
• InChIKey: MXBPZTYLNBRGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-ethyl-6-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• Synonyms: N-ethyl-6-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2520711
• LogD (pH = 7.4): 2.8053088
• Log P: 2.8233309
• Molar Refractivity: 116.4849 cm^3
• Polarizability: 46.19398 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -3.98
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5