ethyl 2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylate

• ChemBase编号: 289989
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: O=C(c1cc2c([nH]c(c3nc(NC)ncc3)c2)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)cc([nH]2)c1ccnc(n1)NC
• InChI: InChI=1S/C16H16N4O2/c1-3-22-15(21)10-4-5-12-11(8-10)9-14(19-12)13-6-7-18-16(17-2)20-13/h4-9,19H,3H2,1-2H3,(H,17,18,20)
• InChIKey: RRQRYXWYEZKEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylate
• IUPAC传统名: ethyl 2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxylate
• 别名: Ethyl 2-(2-(methylamino)pyrimidin-4-yl)-1H-indole-5-carboxylate

登记号

• CAS号: 916486-06-1
• PubChem SID: 180675520
• PubChem CID: 59800135

理论计算性质

• Acid pKa: 13.1225815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5995874
• LogD (pH = 7.4): 2.6132455
• Log P: 2.6134233
• 摩尔折射率: 85.3642 cm^3
• 极化性: 33.949883 Å^3
• 极化表面积: 79.9 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

• 纯度: 95+%