5-methanesulfonyl-2-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 689239
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCN(CC1)C(=O)c1cccs1)S(=O)(=O)C
• InChI: InChI=1S/C15H18N4O3S2/c1-11-16-10-13(24(2,21)22)14(17-11)18-5-7-19(8-6-18)15(20)12-4-3-9-23-12/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: SOBLHYYBGURHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 2-methyl-5-(methylsulfonyl)-4-[4-(2-thienylcarbonyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544697
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0210493
• LogD (pH = 7.4): 1.0212739
• Log P: 1.0212767
• 摩尔折射率: 93.9741 cm^3
• 极化性: 35.282974 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.84
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3