3-{4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 732721
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3cnc(nc3)c3ccccc3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c24-26(25)11-6-18(15-26)23-9-7-22(8-10-23)14-16-12-20-19(21-13-16)17-4-2-1-3-5-17/h1-5,12-13,18H,6-11,14-15H2
• InChIKey: PRDCGURPZXRJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 5-{[4-(1,1-dioxidotetrahydro-3-thienyl)piperazin-1-yl]methyl}-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2883175
• LogD (pH = 7.4): 0.98106444
• Log P: 1.0034046
• 摩尔折射率: 113.2772 cm^3
• 极化性: 41.15241 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: 6
• 质子供体: 0
• Log P: -0.09
• LOG S: -0.83
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4