2-[(dimethylamino)methyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

• ChemBase ID: 413351
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: s1c(NC(=O)c2c(CN(C)C)cccc2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1ccccc1CN(C)C)C
• InChI: InChI=1S/C17H24N4OS/c1-5-8-12(2)16-19-20-17(23-16)18-15(22)14-10-7-6-9-13(14)11-21(3)4/h6-7,9-10,12H,5,8,11H2,1-4H3,(H,18,20,22)
• InChIKey: BBQXGTQCANTBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
• Synonyms: 2-[(dimethylamino)methyl]-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0248735
• LogD (pH = 7.4): 2.7971294
• Log P: 3.7215476
• Molar Refractivity: 97.7828 cm^3
• Polarizability: 36.035755 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.566776
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.0
• LOG S: -4.18
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4