3-[(dimethylamino)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase ID: 560716
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(nc(cs1)CNC(=O)c1cc(CN(C)C)ccc1)N1CCCC1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C18H24N4OS/c1-21(2)12-14-6-5-7-15(10-14)17(23)19-11-16-13-24-18(20-16)22-8-3-4-9-22/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: SODYNKREKRZHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide
• Synonyms: 3-[(dimethylamino)methyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.056642648
• LogD (pH = 7.4): 1.7160373
• Log P: 2.651788
• Molar Refractivity: 99.3175 cm^3
• Polarizability: 37.185974 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.76
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6