8-(ethylamino)-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 190935
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NCC)CCC(C)C
• Canonical SMILES: CCNc1nc2c(n1CCC(C)C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C14H23N5O2/c1-6-15-13-16-11-10(19(13)8-7-9(2)3)12(20)18(5)14(21)17(11)4/h9H,6-8H2,1-5H3,(H,15,16)
• InChIKey: WFYFUWNCPABUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(ethylamino)-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(ethylamino)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

登记号

• PubChem SID: 164246845
• PubChem CID: 700107

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5791069
• LogD (pH = 7.4): 1.5791086
• Log P: 1.5791086
• 摩尔折射率: 82.6691 cm^3
• 极化性: 29.981161 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds