3-({2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 576740
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: S1(=O)(=O)CC(Cn2c(c3cnc(nc3)c3c(C)cccc3)ncc2)CC1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H20N4O2S/c1-14-4-2-3-5-17(14)18-21-10-16(11-22-18)19-20-7-8-23(19)12-15-6-9-26(24,25)13-15/h2-5,7-8,10-11,15H,6,9,12-13H2,1H3
• InChIKey: KUKDNYSLPXZXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[2-(2-methylphenyl)pyrimidin-5-yl]imidazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 5-{1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-imidazol-2-yl}-2-(2-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6057942
• LogD (pH = 7.4): 1.9923381
• Log P: 2.0013103
• 摩尔折射率: 122.0759 cm^3
• 极化性: 40.31571 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.82
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4