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

• ChemBase编号: 188612
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12c(n(c(n1)N1CCCC1)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(=C)Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCCC1
• InChI: InChI=1S/C14H19N5O2/c1-9(2)8-19-10-11(17(3)14(21)16-12(10)20)15-13(19)18-6-4-5-7-18/h1,4-8H2,2-3H3,(H,16,20,21)
• InChIKey: ZZNKSPRHGFFNAN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244522
• PubChem CID: 694452

理论计算性质

• Acid pKa: 9.481251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4033357
• LogD (pH = 7.4): 1.3998348
• Log P: 1.4033808
• 摩尔折射率: 79.8221 cm^3
• 极化性: 29.094864 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