(2S)-2-({[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}amino)propanamide

• ChemBase ID: 559680
• Molecular Formular: C9H16N4OS
• Molecular Mass: 228.31454
• Monoisotopic Mass: 228.10448215
• SMILES: c1(ncc(s1)CN[C@H](C(=O)N)C)N(C)C
• Canonical SMILES: C[C@@H](C(=O)N)NCc1cnc(s1)N(C)C
• InChI: InChI=1S/C9H16N4OS/c1-6(8(10)14)11-4-7-5-12-9(15-7)13(2)3/h5-6,11H,4H2,1-3H3,(H2,10,14)/t6-/m0/s1
• InChIKey: YZILYEDXXZRXFB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}amino)propanamide
• IUPAC Traditional name: (2S)-2-({[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}amino)propanamide
• Synonyms: N~2~-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5429065
• LogD (pH = 7.4): 0.047900997
• Log P: 0.35492563
• Molar Refractivity: 60.6011 cm^3
• Polarizability: 23.062555 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.24
• LOG S: -1.97
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5