3-(N-methylmethanesulfonamido)-N-[1-(3-methylpyridin-2-yl)ethyl]propanamide

• ChemBase ID: 577663
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: S(=O)(=O)(N(CCC(=O)NC(c1ncccc1C)C)C)C
• Canonical SMILES: O=C(NC(c1ncccc1C)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O3S/c1-10-6-5-8-14-13(10)11(2)15-12(17)7-9-16(3)20(4,18)19/h5-6,8,11H,7,9H2,1-4H3,(H,15,17)
• InChIKey: PLTCLYUFRRJZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-methylmethanesulfonamido)-N-[1-(3-methylpyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(N-methylmethanesulfonamido)-N-[1-(3-methylpyridin-2-yl)ethyl]propanamide
• Synonyms: N~3~-methyl-N~1~-[1-(3-methylpyridin-2-yl)ethyl]-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3336888
• LogD (pH = 7.4): -0.28635097
• Log P: -0.28570968
• Molar Refractivity: 76.8318 cm^3
• Polarizability: 30.643927 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -1.38
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5