2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylacetamide

• ChemBase ID: 690117
• Molecular Formular: C12H21N5OS2
• Molecular Mass: 315.45804
• Monoisotopic Mass: 315.11875232
• SMILES: s1c(nnc1N)SCC(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C12H21N5OS2/c1-12(4-5-16(2)7-12)8-17(3)9(18)6-19-11-15-14-10(13)20-11/h4-8H2,1-3H3,(H2,13,14)
• InChIKey: OURVISZRKMJGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylacetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8388555
• LogD (pH = 7.4): -1.1954199
• Log P: 0.29988855
• Molar Refractivity: 85.5551 cm^3
• Polarizability: 31.931408 Å^3
• Polar Surface Area: 75.35 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: 1.02
• LOG S: -2.37
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5