ethyl 3-{2-[4-(7-ethyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl]acetamido}-5-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 185996
• 分子式: C26H32N8O6
• 平均质量: 552.58228
• 单一同位素质量: 552.24448078
• SMILES: c12c(n(c(n1)N1CCN(CC(=O)Nc3c([nH]c4c3cc(cc4)OC)C(=O)OCC)CC1)CC)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCN(CC1)c1nc3c(n1CC)c(=O)[nH]c(=O)n3C)cc(cc2)OC
• InChI: InChI=1S/C26H32N8O6/c1-5-34-21-22(31(3)26(38)30-23(21)36)29-25(34)33-11-9-32(10-12-33)14-18(35)28-19-16-13-15(39-4)7-8-17(16)27-20(19)24(37)40-6-2/h7-8,13,27H,5-6,9-12,14H2,1-4H3,(H,28,35)(H,30,36,38)
• InChIKey: BNHHHWBBDYAGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{2-[4-(7-ethyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl]acetamido}-5-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-{2-[4-(7-ethyl-3-methyl-2,6-dioxo-1H-purin-8-yl)piperazin-1-yl]acetamido}-5-methoxy-1H-indole-2-carboxylate

登记号

• PubChem SID: 164241906
• PubChem CID: 3714856

理论计算性质

• Acid pKa: 9.4664135
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.5688032
• LogD (pH = 7.4): 1.9973457
• Log P: 2.0105617
• 摩尔折射率: 148.1981 cm^3
• 极化性: 55.60767 Å^3
• 极化表面积: 154.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds