5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 546567
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)c2cnc(nc2)c2ccncc2)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)11-10-21-6-8-22(9-7-21)17(23)15-12-19-16(20-13-15)14-2-4-18-5-3-14/h2-5,12-13H,6-11H2,1H3
• InChIKey: XYCFZUSLAJMEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-({4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}carbonyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: -1.68
• LOG S: -1.81
• 极化表面积: 96.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0592463
• LogD (pH = 7.4): -0.98871195
• Log P: -0.98773855
• 摩尔折射率: 108.9658 cm^3
• 极化性: 38.649582 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 5