N-(2,3-dimethylphenyl)-2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 325644
• Molecular Formular: C21H19N5OS
• Molecular Mass: 389.47346
• Monoisotopic Mass: 389.13103125
• SMILES: c1(n(CC(=O)Nc2c(c(ccc2)C)C)ccn1)c1cnc(nc1)c1sccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)Cn1ccnc1c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C21H19N5OS/c1-14-5-3-6-17(15(14)2)25-19(27)13-26-9-8-22-21(26)16-11-23-20(24-12-16)18-7-4-10-28-18/h3-12H,13H2,1-2H3,(H,25,27)
• InChIKey: ZCPDWUBRTRJDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]imidazol-1-yl}acetamide
• Synonyms: N-(2,3-dimethylphenyl)-2-{2-[2-(2-thienyl)pyrimidin-5-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8294442
• LogD (pH = 7.4): 4.175188
• Log P: 4.1826463
• Molar Refractivity: 132.4207 cm^3
• Polarizability: 42.577793 Å^3
• Polar Surface Area: 72.7 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: 3.13
• LOG S: -4.71
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5