7-(2-methoxyethyl)-1,3-dimethyl-8-(pyrrolidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 188865
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N1CCCC1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CCCC1
• InChI: InChI=1S/C14H21N5O3/c1-16-11-10(12(20)17(2)14(16)21)19(8-9-22-3)13(15-11)18-6-4-5-7-18/h4-9H2,1-3H3
• InChIKey: SAGUUEGMSBRFPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244775
• PubChem CID: 2985666

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60547
• LogD (pH = 7.4): 0.60547024
• Log P: 0.60547024
• 摩尔折射率: 82.3176 cm^3
• 极化性: 30.005693 Å^3
• 极化表面积: 70.91 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