4a-hydroxy-6-methyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione hydrochloride

• ChemBase编号: 191506
• 分子式: C6H8ClN5O3
• 平均质量: 233.61242
• 单一同位素质量: 233.03156682
• SMILES: C12(C(=NNC=N2)NC(=O)N(C1=O)C)O.Cl
• Canonical SMILES: O=C1NC2=NNC=NC2(C(=O)N1C)O.Cl
• InChI: InChI=1S/C6H7N5O3.ClH/c1-11-4(12)6(14)3(9-5(11)13)10-8-2-7-6;/h2,14H,1H3,(H,7,8)(H,9,10,13);1H
• InChIKey: WTCJKSMIUAKGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4a-hydroxy-6-methyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione hydrochloride
• IUPAC传统名: 4a-hydroxy-6-methyl-2H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione hydrochloride

登记号

• PubChem SID: 164247416
• PubChem CID: 14261215

理论计算性质

• Acid pKa: 9.007579
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5505435
• LogD (pH = 7.4): -1.559197
• Log P: -1.5485922
• 摩尔折射率: 53.492 cm^3
• 极化性: 16.262451 Å^3
• 极化表面积: 106.39 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

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