2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 684840
• Molecular Formular: C9H14N4OS
• Molecular Mass: 226.29866
• Monoisotopic Mass: 226.08883209
• SMILES: C(=O)(Nc1nc(ns1)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C9H14N4OS/c1-6-4-3-5-13(6)9(14)11-8-10-7(2)12-15-8/h6H,3-5H2,1-2H3,(H,10,11,12,14)
• InChIKey: WORZSSOLHAMZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.229222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6966739
• LogD (pH = 7.4): 1.6960667
• Log P: 1.6966876
• Molar Refractivity: 60.4703 cm^3
• Polarizability: 21.764868 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -1.74
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1