2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide

• ChemBase ID: 419785
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1nc2n(c1)nc(s2)C)N(C)C
• InChI: InChI=1S/C17H21N5OS/c1-11-6-5-7-13(8-11)15(21(3)4)16(23)18-9-14-10-22-17(19-14)24-12(2)20-22/h5-8,10,15H,9H2,1-4H3,(H,18,23)
• InChIKey: TZICNWALNKTYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-(3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.136237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41537207
• LogD (pH = 7.4): 1.9918145
• Log P: 2.2731981
• Molar Refractivity: 116.2729 cm^3
• Polarizability: 36.16068 Å^3
• Polar Surface Area: 62.53 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: 2.56
• LOG S: -3.89
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5