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

• ChemBase ID: 517856
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c(scc1CN(C(=O)[C@H](Cc1nc[nH]c1)N)C)c1ccccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5OS/c1-22(17(23)15(18)7-13-8-19-11-20-13)9-14-10-24-16(21-14)12-5-3-2-4-6-12/h2-6,8,10-11,15H,7,9,18H2,1H3,(H,19,20)/t15-/m0/s1
• InChIKey: KCNPJJRFLWLRJD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5665414
• LogD (pH = 7.4): 0.5411825
• Log P: 1.118886
• Molar Refractivity: 103.5093 cm^3
• Polarizability: 36.725834 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.72
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6