4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 827191
• Molecular Formular: C12H18N4O3S
• Molecular Mass: 298.36132
• Monoisotopic Mass: 298.10996146
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCNC(C1)C(=O)O)C
• InChI: InChI=1S/C12H18N4O3S/c1-3-13-12-15-7(2)9(20-12)10(17)16-5-4-14-8(6-16)11(18)19/h8,14H,3-6H2,1-2H3,(H,13,15)(H,18,19)
• InChIKey: BUUJNPLGQWFPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-2-carboxylic acid
• Synonyms: 4-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.95961237
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5969484
• LogD (pH = 7.4): -2.7147036
• Log P: -2.597152
• Molar Refractivity: 75.5148 cm^3
• Polarizability: 28.202662 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.08
• LOG S: -3.83
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4