N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 549814
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(c(s2)C)C)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-12(2)24-15(20-11)8-19-17(23)14-7-16(22)21(10-14)9-13-3-5-18-6-4-13/h3-6,14H,7-10H2,1-2H3,(H,19,23)
• InChIKey: ZWQVDUDRQLBVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06971164
• LogD (pH = 7.4): 0.17828846
• Log P: 0.17991622
• Molar Refractivity: 91.2109 cm^3
• Polarizability: 34.939075 Å^3
• Polar Surface Area: 75.19 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: 0.33
• LOG S: -2.0
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5