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

• ChemBase编号: 827191
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-2-carboxylic acid
• 别名: 4-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.95961237
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5969484
• LogD (pH = 7.4): -2.7147036
• Log P: -2.597152
• 摩尔折射率: 75.5148 cm^3
• 极化性: 28.202662 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.08
• LOG S: -3.83
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4