4-cyclobutyl-2-(4-methanesulfonylphenyl)-6-methylpyrimidine

• ChemBase编号: 630982
• 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(cc(n2)C)C2CCC2)cc1)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H18N2O2S/c1-11-10-15(12-4-3-5-12)18-16(17-11)13-6-8-14(9-7-13)21(2,19)20/h6-10,12H,3-5H2,1-2H3
• InChIKey: IHMIEHCKVAOXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-2-(4-methanesulfonylphenyl)-6-methylpyrimidine
• IUPAC传统名: 4-cyclobutyl-2-(4-methanesulfonylphenyl)-6-methylpyrimidine
• 别名: 4-cyclobutyl-6-methyl-2-[4-(methylsulfonyl)phenyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.674557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7903154
• LogD (pH = 7.4): 2.7915673
• Log P: 2.7915833
• 摩尔折射率: 93.3202 cm^3
• 极化性: 33.11309 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: 2.9
• LOG S: -3.88
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 3