N,N-diethyl-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide

• ChemBase编号: 328313
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: c1(N2CCN(Cc3cc(c4sccc4)ccc3OCC(=O)N(CC)CC)CC2)ncccn1
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1CN1CCN(CC1)c1ncccn1)c1cccs1)CC
• InChI: InChI=1S/C25H31N5O2S/c1-3-29(4-2)24(31)19-32-22-9-8-20(23-7-5-16-33-23)17-21(22)18-28-12-14-30(15-13-28)25-26-10-6-11-27-25/h5-11,16-17H,3-4,12-15,18-19H2,1-2H3
• InChIKey: IDUQBBRZRRUDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• IUPAC传统名: N,N-diethyl-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• 别名: N,N-diethyl-2-[2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 16.591286
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.032796
• LogD (pH = 7.4): 3.37155
• Log P: 3.5068688
• 摩尔折射率: 133.4463 cm^3
• 极化性: 51.80637 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7