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

• ChemBase编号: 182563
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)CCCCC)NC
• Canonical SMILES: CCCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H19N5O2/c1-4-5-6-7-17-8-9(14-11(17)13-2)16(3)12(19)15-10(8)18/h4-7H2,1-3H3,(H,13,14)(H,15,18,19)
• InChIKey: UTJMEQMVFXHYKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238473
• PubChem CID: 3099170

理论计算性质

• Acid pKa: 9.495816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1561289
• LogD (pH = 7.4): 1.1527447
• Log P: 1.1561742
• 摩尔折射率: 73.0762 cm^3
• 极化性: 26.323147 Å^3
• 极化表面积: 79.26 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