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

• ChemBase编号: 203528
• 分子式: C13H9F3N6O4
• 平均质量: 370.2435696
• 单一同位素质量: 370.06373746
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1ccncc1)C.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.Cn1c(=O)[nH]c2c(c1=O)nc(nn2)c1ccncc1
• InChI: InChI=1S/C11H8N6O2.C2HF3O2/c1-17-10(18)7-9(14-11(17)19)16-15-8(13-7)6-2-4-12-5-3-6;3-2(4,5)1(6)7/h2-5H,1H3,(H,14,16,19);(H,6,7)
• InChIKey: CYXWKRFBJYEGGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259438
• PubChem CID: 44663321

理论计算性质

• Acid pKa: 10.37348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75684136
• LogD (pH = 7.4): 0.7573765
• Log P: 0.7578343
• 摩尔折射率: 78.3961 cm^3
• 极化性: 24.13577 Å^3
• 极化表面积: 100.97 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

• 成盐信息: CF3COOH
• 分类: Derivatives & analogs of Natural Compounds