N-(6-chloro-2-methylpyridin-3-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 731640
• Molecular Formular: C14H15ClN4OS
• Molecular Mass: 322.8131
• Monoisotopic Mass: 322.0655098
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C14H15ClN4OS/c1-9-10(4-5-12(15)17-9)18-14(20)19-7-2-3-11(19)13-16-6-8-21-13/h4-6,8,11H,2-3,7H2,1H3,(H,18,20)
• InChIKey: KDDFVNQTAAXRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-2-methylpyridin-3-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(6-chloro-2-methylpyridin-3-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(6-chloro-2-methylpyridin-3-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.1261 cm^3
• Polarizability: 31.38253 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.243891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.136686
• LogD (pH = 7.4): 2.1368604
• Log P: 2.1368685

供应商提供(Chembridge)

• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.5