5-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 737431
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(CCN1CCN(Cc2cnc(nc2)c2ncccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)CCN1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H23N5O2S/c1-25(23,24)11-10-21-6-8-22(9-7-21)14-15-12-19-17(20-13-15)16-4-2-3-5-18-16/h2-5,12-13H,6-11,14H2,1H3
• InChIKey: ZYHRXXVRGDIQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}methyl)-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.52024615
• LogD (pH = 7.4): 0.06636607
• Log P: 0.08250905
• 摩尔折射率: 108.2647 cm^3
• 极化性: 39.15439 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.93
• LOG S: -0.03
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6