8-(dimethylamino)-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 186688
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c12c(n(c(n1)N(C)C)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(=C)Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N(C)C
• InChI: InChI=1S/C12H17N5O2/c1-7(2)6-17-8-9(13-11(17)15(3)4)16(5)12(19)14-10(8)18/h1,6H2,2-5H3,(H,14,18,19)
• InChIKey: ZQYMPIMZZGLMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethylamino)-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(dimethylamino)-3-methyl-7-(2-methylprop-2-en-1-yl)-1H-purine-2,6-dione

登记号

• PubChem SID: 164242598
• PubChem CID: 776811

理论计算性质

• Acid pKa: 9.484386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9975385
• LogD (pH = 7.4): 0.9940627
• Log P: 0.9975833
• 摩尔折射率: 72.2811 cm^3
• 极化性: 26.149414 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 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