N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 620796
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)Cn1ccccc1=O)Cc1ccccn1
• InChI: InChI=1S/C19H19N3O2S/c1-15-8-9-17(25-15)13-22(12-16-6-2-4-10-20-16)19(24)14-21-11-5-3-7-18(21)23/h2-11H,12-14H2,1H3
• InChIKey: RIMQOVWRKCMDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-2-(2-oxopyridin-1(2H)-yl)-N-(pyridin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.177402
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2127478
• LogD (pH = 7.4): 2.2301912
• Log P: 2.2304187
• Molar Refractivity: 99.1345 cm^3
• Polarizability: 37.219242 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.36
• LOG S: -1.64
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6