1-[2-(dimethylamino)ethyl]-N-[(4,6-dimethylpyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 856092
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)CC(C(=O)NCc2c(cc(nc2)C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cnc(cc1C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-7-13(2)18-9-15(12)10-19-17(23)14-8-16(22)21(11-14)6-5-20(3)4/h7,9,14H,5-6,8,10-11H2,1-4H3,(H,19,23)
• InChIKey: PDUDFRHLTHDKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-[(4,6-dimethylpyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-[(4,6-dimethylpyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.039479
• LogD (pH = 7.4): -1.5235915
• Log P: -0.39031103
• Molar Refractivity: 90.0669 cm^3
• Polarizability: 34.590164 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.45
• LOG S: -1.15
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6