3-butyl-8-(chloromethyl)-7-ethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 249872
• 分子式: C12H17ClN4O2
• 平均质量: 284.74198
• 单一同位素质量: 284.10400348
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CCl)CC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CC)CCl
• InChI: InChI=1S/C12H17ClN4O2/c1-3-5-6-17-10-9(11(18)15-12(17)19)16(4-2)8(7-13)14-10/h3-7H2,1-2H3,(H,15,18,19)
• InChIKey: MUBJNOSPWBBXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-8-(chloromethyl)-7-ethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3-butyl-8-(chloromethyl)-7-ethyl-1H-purine-2,6-dione
• 别名: 3-butyl-8-(chloromethyl)-7-ethyl-3,7-dihydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD07324010
• PubChem SID: 164305782
• PubChem CID: 4962760

理论计算性质

• Acid pKa: 9.250283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5717175
• LogD (pH = 7.4): 1.5657761
• Log P: 1.5717938
• 摩尔折射率: 72.7506 cm^3
• 极化性: 27.051733 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172 - 174°C
• 疏水性(logP): 2.006

产品相关信息

• 纯度: 95%