3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide

• ChemBase ID: 466436
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C15H19N3O2S2/c1-11-4-3-5-15(20)18(11)7-6-13(19)16-8-12-9-22-14(17-12)10-21-2/h3-5,9H,6-8,10H2,1-2H3,(H,16,19)
• InChIKey: MGPMPEYIZVSLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.989856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7756674
• LogD (pH = 7.4): 0.77571666
• Log P: 0.7757173
• Molar Refractivity: 92.4837 cm^3
• Polarizability: 34.5013 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.76
• LOG S: -2.31
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7