8-[(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 189197
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c12c(n(c(n1)NCCO)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: OCCNc1nc2c(n1CCC(C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C13H21N5O3/c1-8(2)4-6-18-9-10(15-12(18)14-5-7-19)17(3)13(21)16-11(9)20/h8,19H,4-7H2,1-3H3,(H,14,15)(H,16,20,21)
• InChIKey: JEIXWSNFABFYFF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245107
• PubChem CID: 3145100

理论计算性质

• Acid pKa: 9.493101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.30847725
• LogD (pH = 7.4): 0.30507162
• Log P: 0.30852258
• 摩尔折射率: 79.3161 cm^3
• 极化性: 28.82175 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6
• 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