6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 414071
• Molecular Formular: C23H24N6O2
• Molecular Mass: 416.47566
• Monoisotopic Mass: 416.19607404
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1cn(nc1)C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C23H24N6O2/c1-28(13-17-12-26-29(2)14-17)15-19-7-8-20(23(31)27-19)22(30)25-11-16-9-18-5-3-4-6-21(18)24-10-16/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,30)(H,27,31)
• InChIKey: XRELLQPUHIYQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.16766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43009275
• LogD (pH = 7.4): 0.8183768
• Log P: 0.91920865
• Molar Refractivity: 131.978 cm^3
• Polarizability: 46.247597 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -3.26
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7