1-benzyl-8-[(2-methoxyethyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 188284
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(c(=O)n(c(=O)n2C)Cc2ccccc2)n(c(n1)NCCOC)C
• Canonical SMILES: COCCNc1nc2c(n1C)c(=O)n(c(=O)n2C)Cc1ccccc1
• InChI: InChI=1S/C17H21N5O3/c1-20-13-14(19-16(20)18-9-10-25-3)21(2)17(24)22(15(13)23)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
• InChIKey: OZEWKYUJQWERGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(2-methoxyethyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1-benzyl-8-[(2-methoxyethyl)amino]-3,7-dimethylpurine-2,6-dione

登记号

• PubChem SID: 164244194
• PubChem CID: 4416872

理论计算性质

• Acid pKa: 19.107925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2888784
• LogD (pH = 7.4): 1.2888801
• Log P: 1.2888801
• 摩尔折射率: 95.1544 cm^3
• 极化性: 34.74115 Å^3
• 极化表面积: 79.7 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