N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-6-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 371627
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCOCC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCOCC1)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C22H28N4O3/c1-25-8-2-3-17-13-16(4-7-20(17)25)14-23-21(27)19-6-5-18(24-22(19)28)15-26-9-11-29-12-10-26/h4-7,13H,2-3,8-12,14-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: WUOZJGGHKMRWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-6-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-6-(morpholin-4-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6-(4-morpholinylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4300744
• LogD (pH = 7.4): 0.9710933
• Log P: 0.9832214
• Molar Refractivity: 115.9544 cm^3
• Polarizability: 42.8234 Å^3
• Polar Surface Area: 73.91 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: 1.27
• LOG S: -3.47
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5