2-ethyl-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 674337
• Molecular Formular: C26H37N3O3S
• Molecular Mass: 471.65528
• Monoisotopic Mass: 471.25556306
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: CCc1c(C(=O)NCC2(CCCCCC2)N2CCOCC2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C26H37N3O3S/c1-3-22-24(23(30)17-20(2)29(22)18-21-9-8-16-33-21)25(31)27-19-26(10-6-4-5-7-11-26)28-12-14-32-15-13-28/h8-9,16-17H,3-7,10-15,18-19H2,1-2H3,(H,27,31)
• InChIKey: YDLPSPPAKBZUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-ethyl-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-ethyl-6-methyl-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3491535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7262716
• LogD (pH = 7.4): 4.059352
• Log P: 4.19255
• Molar Refractivity: 135.9674 cm^3
• Polarizability: 51.463417 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -4.66
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6