2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)acetamide

• ChemBase ID: 380225
• Molecular Formular: C14H21N5OS2
• Molecular Mass: 339.47944
• Monoisotopic Mass: 339.11875232
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nc(sc1)CSC)N
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C14H21N5OS2/c1-8-12(9(2)19-18-8)13(15)14(20)16-5-4-10-6-22-11(17-10)7-21-3/h6,13H,4-5,7,15H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: DVICYILKNHBVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524177
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5817729
• LogD (pH = 7.4): -0.013776783
• Log P: 0.27919266
• Molar Refractivity: 91.4279 cm^3
• Polarizability: 34.904236 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -2.27
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7