1-(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 457143
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(N2CCN(Cc3cc(sc3)C(=O)C)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N4O2S/c1-12(21)14-9-13(11-23-14)10-19-5-7-20(8-6-19)16-17-4-3-15(18-16)22-2/h3-4,9,11H,5-8,10H2,1-2H3
• InChIKey: QQRATMCULLCSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7753953
• LogD (pH = 7.4): 2.302289
• Log P: 2.315473
• 摩尔折射率: 91.829 cm^3
• 极化性: 34.228374 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.63
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5