3-methyl-8-(methylamino)-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 182287
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: c12c(n(c(n1)NC)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CNc1nc2c(n1CCC(C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H19N5O2/c1-7(2)5-6-17-8-9(14-11(17)13-3)16(4)12(19)15-10(8)18/h7H,5-6H2,1-4H3,(H,13,14)(H,15,18,19)
• InChIKey: FDEFBFUPANPFKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238197
• PubChem CID: 823473

理论计算性质

• Acid pKa: 9.495804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9985794
• LogD (pH = 7.4): 0.995195
• Log P: 0.99862456
• 摩尔折射率: 73.0238 cm^3
• 极化性: 26.323145 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 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