N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 754819
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1nc(sc1CNC(=O)C(N1CCCC1)c1cnccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C16H21N5OS/c1-2-13-19-20-14(23-13)11-18-16(22)15(21-8-3-4-9-21)12-6-5-7-17-10-12/h5-7,10,15H,2-4,8-9,11H2,1H3,(H,18,22)
• InChIKey: SEYVOFMBFKSCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.397143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40148258
• LogD (pH = 7.4): 0.5584085
• Log P: 0.6057269
• Molar Refractivity: 90.872 cm^3
• Polarizability: 34.454514 Å^3
• Polar Surface Area: 71.01 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: 0.98
• LOG S: -1.15
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6