N-[2-(diethylamino)ethyl]-2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)acetamide

• ChemBase编号: 188702
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c12c(c(=O)[nH]c(=O)n2C)n(c(n1)CC(=O)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(=O)Cc1nc2c(n1C)c(=O)[nH]c(=O)n2C)CC
• InChI: InChI=1S/C15H24N6O3/c1-5-21(6-2)8-7-16-11(22)9-10-17-13-12(19(10)3)14(23)18-15(24)20(13)4/h5-9H2,1-4H3,(H,16,22)(H,18,23,24)
• InChIKey: RIEUIXXGYCYKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)acetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-2-(3,7-dimethyl-2,6-dioxo-1H-purin-8-yl)acetamide

登记号

• PubChem SID: 164244612
• PubChem CID: 3450678

理论计算性质

• Acid pKa: 9.470578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8262103
• LogD (pH = 7.4): -2.2582312
• Log P: -1.1130357
• 摩尔折射率: 89.9545 cm^3
• 极化性: 33.46085 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 7
• 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