5-(2-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 468886
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(ncc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N4O2S/c1-23-13-4-2-11(3-5-13)14-17-7-9-20(14)8-6-12-10-18-16(22)19-15(12)21/h2-5,7,9-10H,6,8H2,1H3,(H2,18,19,21,22)
• InChIKey: RJXIYXHKJXUUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{2-[4-(methylsulfanyl)phenyl]imidazol-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}ethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1979632
• LogD (pH = 7.4): 1.7753005
• Log P: 1.7981658
• 摩尔折射率: 100.3648 cm^3
• 极化性: 34.709515 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.41
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5