potassium 3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-ide

• ChemBase编号: 251261
• 分子式: C14H13KN4O2
• 平均质量: 308.37692
• 单一同位素质量: 308.06755736
• SMILES: c12n(c(=O)[n-]c(=O)c1n(cn2)CC)Cc1ccccc1.[K+]
• Canonical SMILES: CCn1cnc2c1c(=O)[n-]c(=O)n2Cc1ccccc1.[K+]
• InChI: InChI=1S/C14H14N4O2.K/c1-2-17-9-15-12-11(17)13(19)16-14(20)18(12)8-10-6-4-3-5-7-10;/h3-7,9H,2,8H2,1H3,(H,16,19,20);/q;+1/p-1
• InChIKey: RVJNTHTVKOYDGE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-ide
• IUPAC传统名: potassium 3-benzyl-7-ethyl-2,6-dioxo-1H-purin-1-ide
• 别名: potassium 3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-ide

登记号

• PubChem SID: 164307171
• PubChem CID: 23678900

理论计算性质

• Acid pKa: 9.255215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3118838
• LogD (pH = 7.4): 1.306009
• Log P: 1.3119594
• 摩尔折射率: 73.4957 cm^3
• 极化性: 27.086266 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.0

产品相关信息

• 纯度: 95%