5-ethyl-4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-2-methylpyrimidine

• ChemBase编号: 628163
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-4-17-13-20-15(2)21-19(17)23-11-9-22(10-12-23)14-16-5-7-18(8-6-16)26(3,24)25/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: VSKZJALRCPNSJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9238322
• LogD (pH = 7.4): 2.6918464
• Log P: 2.7133598
• 摩尔折射率: 106.3973 cm^3
• 极化性: 40.619564 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5