4-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 646920
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)N
• InChI: InChI=1S/C17H20N4O2S/c1-3-13-15(24-17(18)19-13)16(23)20-8-9-21(14(22)10-20)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H2,18,19)
• InChIKey: GWTOFCMAYKFVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.37
• 极化表面积: 79.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.280673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8659729
• LogD (pH = 7.4): 1.8679233
• Log P: 1.8679482
• 摩尔折射率: 93.8644 cm^3
• 极化性: 34.923874 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3