4-cyclopentyl-2-(4-methanesulfonylphenyl)pyrimidine

• ChemBase编号: 562369
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: S(=O)(=O)(c1ccc(c2nc(C3CCCC3)ccn2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H18N2O2S/c1-21(19,20)14-8-6-13(7-9-14)16-17-11-10-15(18-16)12-4-2-3-5-12/h6-12H,2-5H2,1H3
• InChIKey: JICFSBAZOKIWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-(4-methanesulfonylphenyl)pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-(4-methanesulfonylphenyl)pyrimidine
• 别名: 4-cyclopentyl-2-[4-(methylsulfonyl)phenyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.674595
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0108883
• LogD (pH = 7.4): 3.0110922
• Log P: 3.0110948
• 摩尔折射率: 93.3297 cm^3
• 极化性: 33.19162 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.97
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 3