2-ethyl-5-{1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 621588
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(c2cnc(nc2)CC)ncc1)C(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CCc1ncc(cn1)c1nccn1C(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-4-17-20-11-15(12-21-17)18-19-9-10-22(18)13(2)14-5-7-16(8-6-14)25(3,23)24/h5-13H,4H2,1-3H3
• InChIKey: ZZHHYFMDCVPGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{1-[1-(4-methanesulfonylphenyl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-5-(1-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H-imidazol-2-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.705715
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9585202
• LogD (pH = 7.4): 2.3196552
• Log P: 2.3276606
• 摩尔折射率: 107.9617 cm^3
• 极化性: 38.403614 Å^3
• 极化表面积: 77.74 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: 0.71
• LOG S: -2.4
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5