3-(2-amino-1,3-thiazol-4-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide

• ChemBase ID: 664928
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: n1c(scc1CCC(=O)NC(Cn1cncc1)C(C)(C)C)N
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1csc(n1)N
• InChI: InChI=1S/C15H23N5OS/c1-15(2,3)12(8-20-7-6-17-10-20)19-13(21)5-4-11-9-22-14(16)18-11/h6-7,9-10,12H,4-5,8H2,1-3H3,(H2,16,18)(H,19,21)
• InChIKey: OUSKWNMGMCGCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.243614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8567602
• LogD (pH = 7.4): 1.3814218
• Log P: 1.449327
• Molar Refractivity: 87.3968 cm^3
• Polarizability: 33.45236 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -2.13
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7