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

• ChemBase ID: 442145
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C21H29N3O3S/c1-3-18-20(21(26)22-7-5-8-23-9-11-27-12-10-23)19(25)14-16(2)24(18)15-17-6-4-13-28-17/h4,6,13-14H,3,5,7-12,15H2,1-2H3,(H,22,26)
• InChIKey: SVASMAYOMXCLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.327312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1889914
• LogD (pH = 7.4): 2.048809
• Log P: 2.0849023
• Molar Refractivity: 115.328 cm^3
• Polarizability: 42.994022 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.98
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 7