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

• ChemBase编号: 181929
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c12c(n(c(n1)N(C)C)CCCCC)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CCCCCn1c(nc2c1c(=O)[nH]c(=O)n2C)N(C)C
• InChI: InChI=1S/C13H21N5O2/c1-5-6-7-8-18-9-10(14-12(18)16(2)3)17(4)13(20)15-11(9)19/h5-8H2,1-4H3,(H,15,19,20)
• InChIKey: IMXWAFZXXDIURI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237839
• PubChem CID: 3099169

理论计算性质

• Acid pKa: 9.490398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7913957
• LogD (pH = 7.4): 1.7879676
• Log P: 1.7914399
• 摩尔折射率: 77.311 cm^3
• 极化性: 28.150946 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