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

• ChemBase ID: 313704
• Molecular Formular: C15H17N5OS2
• Molecular Mass: 347.45838
• Monoisotopic Mass: 347.08745219
• SMILES: n1c(scc1CN(C(=O)[C@H](Cc1nc[nH]c1)N)C)c1sccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H17N5OS2/c1-20(15(21)12(16)5-10-6-17-9-18-10)7-11-8-23-14(19-11)13-3-2-4-22-13/h2-4,6,8-9,12H,5,7,16H2,1H3,(H,17,18)/t12-/m0/s1
• InChIKey: JJKSBVDOWUQPAO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.42
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.81

JChem

• Molar Refractivity: 100.3992 cm^3
• Polarizability: 35.43163 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7893116
• LogD (pH = 7.4): 0.31833157
• Log P: 0.89603406