N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase ID: 632962
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: n1c(scc1CCCNC(=O)C(c1cc(ccc1)C)N(C)C)N
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCCc1csc(n1)N)C
• InChI: InChI=1S/C17H24N4OS/c1-12-6-4-7-13(10-12)15(21(2)3)16(22)19-9-5-8-14-11-23-17(18)20-14/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H2,18,20)(H,19,22)
• InChIKey: WQOMTAVWFMKZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.295788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4615558
• LogD (pH = 7.4): 2.0980186
• Log P: 2.380473
• Molar Refractivity: 95.1176 cm^3
• Polarizability: 36.21267 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.46
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7