1-[2-(dimethylamino)ethyl]-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 710760
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(ccc2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cccc(n1)C)C
• InChI: InChI=1S/C16H24N4O2/c1-12-5-4-6-14(18-12)10-17-16(22)13-9-15(21)20(11-13)8-7-19(2)3/h4-6,13H,7-11H2,1-3H3,(H,17,22)
• InChIKey: PVJSLJHENXMHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-[(6-methyl-2-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.5035 cm^3
• Polarizability: 32.829506 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.276456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7633398
• LogD (pH = 7.4): -1.9228272
• Log P: -0.82226056

供应商提供(Chembridge)

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: -0.91
• LOG S: -0.65