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

• ChemBase ID: 759263
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cc(n1)C)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-9-14(2)23-17(22-13)5-8-21-19(26)16-10-18(25)24(12-16)11-15-3-6-20-7-4-15/h3-4,6-7,9,16H,5,8,10-12H2,1-2H3,(H,21,26)
• InChIKey: XRGQIZYHEWLTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23543511
• LogD (pH = 7.4): -0.12581512
• Log P: -0.12417427
• Molar Refractivity: 97.0851 cm^3
• Polarizability: 37.19503 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