N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase ID: 668400
• Molecular Formular: C25H27N5O
• Molecular Mass: 413.51478
• Monoisotopic Mass: 413.22156051
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(C(Cc1ncccc1C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C25H27N5O/c1-16-8-9-20-21(13-23(28-24(20)11-16)19-14-27-29(4)15-19)25(31)30(5)18(3)12-22-17(2)7-6-10-26-22/h6-11,13-15,18H,12H2,1-5H3
• InChIKey: UMNGXKIVXBJLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC Traditional name: N,7-dimethyl-2-(1-methylpyrazol-4-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• Synonyms: N,7-dimethyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0291905
• LogD (pH = 7.4): 4.1566157
• Log P: 4.1585317
• Molar Refractivity: 133.6528 cm^3
• Polarizability: 48.954483 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.14
• LOG S: -3.6
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5