N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 580633
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1nc(cs1)CC)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-5-12-9-21-13(18-12)8-17-15(20)11(4)19-7-6-16-14(19)10(2)3/h6-7,9-11H,5,8H2,1-4H3,(H,17,20)
• InChIKey: YAECHBDFKLEELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2460326
• LogD (pH = 7.4): 2.06423
• Log P: 2.1968582
• Molar Refractivity: 83.2154 cm^3
• Polarizability: 32.149876 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.39
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6