N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 461904
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cc(n1)C)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-9-14(2)23-17(22-13)6-8-21-19(26)15-10-18(25)24(11-15)12-16-5-3-4-7-20-16/h3-5,7,9,15H,6,8,10-12H2,1-2H3,(H,21,26)
• InChIKey: XTZXRVHFWVAJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.016384035
• LogD (pH = 7.4): 0.03469779
• Log P: 0.034936246
• Molar Refractivity: 96.5629 cm^3
• Polarizability: 37.196117 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.65
• LOG S: -1.23
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6