6-methyl-3-(thiophen-2-yl)-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase编号: 192971
• 分子式: C10H7N5O2S
• 平均质量: 261.25988
• 单一同位素质量: 261.03204549
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1sccc1)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)nc(nn2)c1cccs1
• InChI: InChI=1S/C10H7N5O2S/c1-15-9(16)6-8(12-10(15)17)14-13-7(11-6)5-3-2-4-18-5/h2-4H,1H3,(H,12,14,17)
• InChIKey: PYMBDGBESBGNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(thiophen-2-yl)-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC传统名: 6-methyl-3-(thiophen-2-yl)-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

登记号

• PubChem SID: 164248881
• PubChem CID: 6401618

理论计算性质

• Acid pKa: 10.344721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6312262
• LogD (pH = 7.4): 1.6307564
• Log P: 1.6312323
• 摩尔折射率: 77.4429 cm^3
• 极化性: 23.759357 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds