3-(2-ethylpyrimidin-5-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase编号: 582015
• 分子式: C14H11N5S
• 平均质量: 281.33564
• 单一同位素质量: 281.07351638
• SMILES: n12c(nnc1c1cnc(nc1)CC)sc1c2cccc1
• Canonical SMILES: CCc1ncc(cn1)c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C14H11N5S/c1-2-12-15-7-9(8-16-12)13-17-18-14-19(13)10-5-3-4-6-11(10)20-14/h3-8H,2H2,1H3
• InChIKey: CTOGOMAZJKSMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylpyrimidin-5-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC传统名: 3-(2-ethylpyrimidin-5-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 3-(2-ethyl-5-pyrimidinyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2968476
• LogD (pH = 7.4): 2.2968733
• Log P: 2.2968736
• 摩尔折射率: 100.8576 cm^3
• 极化性: 30.710733 Å^3
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.14
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 2