4-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]benzamide

• ChemBase编号: 191666
• 分子式: C16H16N6O4
• 平均质量: 356.33604
• 单一同位素质量: 356.12330302
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H16N6O4/c1-20-14-12(15(25)21(2)16(20)26)22(8-18-14)7-11(23)19-10-5-3-9(4-6-10)13(17)24/h3-6,8H,7H2,1-2H3,(H2,17,24)(H,19,23)
• InChIKey: HSRZBASZZKIRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]benzamide
• IUPAC传统名: 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamido]benzamide

登记号

• PubChem SID: 164247576
• PubChem CID: 1010652

理论计算性质

• Acid pKa: 12.83268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7827203
• LogD (pH = 7.4): -0.7827215
• Log P: -0.7827201
• 摩尔折射率: 93.2715 cm^3
• 极化性: 33.4532 Å^3
• 极化表面积: 130.63 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: Rare Derivatives of Natural Compounds