5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine

• ChemBase编号: 822985
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(n(Cc2cc3c(OCO3)cc2)ccn1)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O2S/c1-2-24-17-19-8-13(9-20-17)16-18-5-6-21(16)10-12-3-4-14-15(7-12)23-11-22-14/h3-9H,2,10-11H2,1H3
• InChIKey: MWEVHOJNMZNJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]-2-(ethylsulfanyl)pyrimidine
• 别名: 5-[1-(1,3-benzodioxol-5-ylmethyl)-1H-imidazol-2-yl]-2-(ethylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7244165
• LogD (pH = 7.4): 3.0794175
• Log P: 3.0874515
• 摩尔折射率: 103.5576 cm^3
• 极化性: 36.205418 Å^3
• 极化表面积: 62.06 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: 3.0
• LOG S: -4.24
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5