2-(5-acetylthiophen-3-yl)-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 763431
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(N2CCN(C(=O)Cc3cc(sc3)C(=O)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-8-13(2)20-18(19-12)22-6-4-21(5-7-22)17(24)10-15-9-16(14(3)23)25-11-15/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: HULXIUYIOBLQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(4-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3667139
• LogD (pH = 7.4): 1.4765859
• Log P: 1.4781883
• 摩尔折射率: 98.6158 cm^3
• 极化性: 36.768 Å^3
• 极化表面积: 66.4 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: 2.03
• LOG S: -3.55
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4