2-({[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)pyrimidine

• ChemBase编号: 613668
• 分子式: C12H10N4OS2
• 平均质量: 290.364
• 单一同位素质量: 290.02960296
• SMILES: n1c(noc1CSc1ncccn1)Cc1cscc1
• Canonical SMILES: c1cnc(nc1)SCc1onc(n1)Cc1cscc1
• InChI: InChI=1S/C12H10N4OS2/c1-3-13-12(14-4-1)19-8-11-15-10(16-17-11)6-9-2-5-18-7-9/h1-5,7H,6,8H2
• InChIKey: CIFIVWCASQNFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)pyrimidine
• IUPAC传统名: 2-({[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)pyrimidine
• 别名: 2-({[3-(3-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.708245
• LogD (pH = 7.4): 2.7083094
• Log P: 2.7083101
• 摩尔折射率: 76.5826 cm^3
• 极化性: 28.225603 Å^3
• 极化表面积: 64.7 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: 1.52
• LOG S: -2.62
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5