1-ethyl-6-methyl-3-(thiophen-2-yl)-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase编号: 191603
• 分子式: C12H11N5O2S
• 平均质量: 289.31304
• 单一同位素质量: 289.06334562
• SMILES: c12c(nc(=O)n(c2=O)C)n(nc(n1)c1sccc1)CC
• Canonical SMILES: CCn1nc(nc2c1nc(=O)n(c2=O)C)c1cccs1
• InChI: InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
• InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-3-(thiophen-2-yl)-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC传统名: 1-ethyl-6-methyl-3-(thiophen-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

登记号

• PubChem SID: 164247513
• PubChem CID: 653297

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0541167
• LogD (pH = 7.4): 1.0541167
• Log P: 1.0541167
• 摩尔折射率: 72.8112 cm^3
• 极化性: 26.98581 Å^3
• 极化表面积: 77.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds