2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 219207
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1c(C)cc(nc1=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O2/c1-12-9-13(2)22(18(24)21-12)11-17(23)19-8-7-14-10-20-16-6-4-3-5-15(14)16/h3-6,9-10,20H,7-8,11H2,1-2H3,(H,19,23)
• InChIKey: WFJYUTBAZUUOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164275117
• PubChem CID: 16409122

理论计算性质

• Acid pKa: 15.441736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0420303
• LogD (pH = 7.4): 1.0420305
• Log P: 1.0420305
• 摩尔折射率: 93.5287 cm^3
• 极化性: 36.11735 Å^3
• 极化表面积: 77.56 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: Derivatives & analogs of Natural Compounds