2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(1-methoxypropan-2-yl)acetamide

• ChemBase编号: 189576
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C
• InChI: InChI=1S/C13H19N5O4/c1-8(6-22-4)15-9(19)5-18-7-14-11-10(18)12(20)17(3)13(21)16(11)2/h7-8H,5-6H2,1-4H3,(H,15,19)
• InChIKey: BRKIDXKLEQGPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(1-methoxypropan-2-yl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-methoxypropan-2-yl)acetamide

登记号

• PubChem SID: 164245486
• PubChem CID: 2905247

理论计算性质

• Acid pKa: 13.781767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2813294
• LogD (pH = 7.4): -1.2813295
• Log P: -1.2813293
• 摩尔折射率: 78.097 cm^3
• 极化性: 29.106974 Å^3
• 极化表面积: 96.77 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: Rare Derivatives of Natural Compounds