1-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 843333
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(N2CCN(C(=O)Cc3nc(sc3)C)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H21N5OS/c1-3-13-8-15(18-11-17-13)20-4-6-21(7-5-20)16(22)9-14-10-23-12(2)19-14/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: PFDXQBPVGGPLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 4-ethyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2079375
• LogD (pH = 7.4): 1.6501195
• Log P: 1.6602044
• 摩尔折射率: 91.0031 cm^3
• 极化性: 33.972584 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.27
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4