6-[(2-methylpyrrolidin-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 484440
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(CCC1)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CC1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-5-4-10-26(15)14-18-8-9-19(22(28)25-18)21(27)24-13-16-11-17-6-2-3-7-20(17)23-12-16/h2-3,6-9,11-12,15H,4-5,10,13-14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: UHHWNYKMCFKMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-methylpyrrolidin-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-[(2-methylpyrrolidin-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 6-[(2-methylpyrrolidin-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.183078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2224016
• LogD (pH = 7.4): 0.5601529
• Log P: 1.4623624
• Molar Refractivity: 110.4218 cm^3
• Polarizability: 42.89422 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.75
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5