8-[(diethylamino)methyl]-1-hexyl-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; oxalic acid

• ChemBase编号: 188828
• 分子式: C20H33N5O6
• 平均质量: 439.50592
• 单一同位素质量: 439.2430838
• SMILES: c12c(c(=O)n(c(=O)n1C)CCCCCC)n(c(n2)CN(CC)CC)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCCCCn1c(=O)c2n(C)c(nc2n(c1=O)C)CN(CC)CC
• InChI: InChI=1S/C18H31N5O2.C2H2O4/c1-6-9-10-11-12-23-17(24)15-16(21(5)18(23)25)19-14(20(15)4)13-22(7-2)8-3;3-1(4)2(5)6/h6-13H2,1-5H3;(H,3,4)(H,5,6)
• InChIKey: LROFHKPHCZWLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(diethylamino)methyl]-1-hexyl-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; oxalic acid
• IUPAC传统名: 8-[(diethylamino)methyl]-1-hexyl-3,7-dimethylpurine-2,6-dione; oxalic acid

登记号

• PubChem SID: 164244738
• PubChem CID: 52993626

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8223416
• LogD (pH = 7.4): 2.2300591
• Log P: 2.3955698
• 摩尔折射率: 100.2737 cm^3
• 极化性: 37.693302 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds