N-(1-benzothiophen-2-ylmethyl)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 705667
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(=C)C)CC)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cc2c(s1)cccc2)CC(=C)C
• InChI: InChI=1S/C22H25N3O2S/c1-4-25(13-15(2)3)14-17-9-10-19(22(27)24-17)21(26)23-12-18-11-16-7-5-6-8-20(16)28-18/h5-11H,2,4,12-14H2,1,3H3,(H,23,26)(H,24,27)
• InChIKey: RTZMDNWBGRTYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.173193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46359748
• LogD (pH = 7.4): 2.2283154
• Log P: 2.949104
• Molar Refractivity: 115.8582 cm^3
• Polarizability: 44.772205 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -5.23
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7