1-(4-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 546126
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(N2CCN(Cc3cc(sc3)C(=O)C)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H22N4OS/c1-3-15-9-17(19-12-18-15)21-6-4-20(5-7-21)10-14-8-16(13(2)22)23-11-14/h8-9,11-12H,3-7,10H2,1-2H3
• InChIKey: BPTHJAMIFREGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6678597
• LogD (pH = 7.4): 2.5982263
• Log P: 2.6262643
• 摩尔折射率: 94.6382 cm^3
• 极化性: 35.28413 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.95
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5