2-chloro-N,N-dimethyl-4-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 531652
• Molecular Formular: C16H20ClN5O2S
• Molecular Mass: 381.8803
• Monoisotopic Mass: 381.10262359
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)NCCSc2n(ccn2)C)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C16H20ClN5O2S/c1-21(2)14(23)12-5-4-11(10-13(12)17)20-15(24)18-7-9-25-16-19-6-8-22(16)3/h4-6,8,10H,7,9H2,1-3H3,(H2,18,20,24)
• InChIKey: JKLRVHJCPFRWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dimethyl-4-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: 2-chloro-N,N-dimethyl-4-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• Synonyms: 2-chloro-N,N-dimethyl-4-{[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.766247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7851936
• LogD (pH = 7.4): 1.9599442
• Log P: 1.9628325
• Molar Refractivity: 102.5469 cm^3
• Polarizability: 37.890526 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -4.12
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6