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

• ChemBase ID: 479382
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nc(sc1)C(C)C)N
• Canonical SMILES: CC(c1scc(n1)CCNC(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C15H23N5OS/c1-8(2)15-18-11(7-22-15)5-6-17-14(21)13(16)12-9(3)19-20-10(12)4/h7-8,13H,5-6,16H2,1-4H3,(H,17,21)(H,19,20)
• InChIKey: UARHIANYTNRAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629759
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.952911
• LogD (pH = 7.4): 0.6161572
• Log P: 0.90914017
• Molar Refractivity: 88.1491 cm^3
• Polarizability: 33.59223 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.93
• LOG S: -2.34
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6