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

• ChemBase ID: 314178
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc(c(s1)C)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-14(2)26-17(22-13)4-3-7-21-19(25)16-10-18(24)23(12-16)11-15-5-8-20-9-6-15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,21,25)
• InChIKey: DFQHQGXDGWCIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59474915
• LogD (pH = 7.4): 0.70395494
• Log P: 0.7055901
• Molar Refractivity: 100.6653 cm^3
• Polarizability: 38.606613 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -1.22
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7