2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 219049
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1c(C)cc(nc1=O)C)c[nH]2
• InChI: InChI=1S/C19H22N4O3/c1-12-8-13(2)23(19(25)22-12)11-18(24)20-7-6-14-10-21-17-5-4-15(26-3)9-16(14)17/h4-5,8-10,21H,6-7,11H2,1-3H3,(H,20,24)
• InChIKey: CTMYDUYVEZTWIN-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-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164274959
• PubChem CID: 16408974

理论计算性质

• Acid pKa: 15.331581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8843591
• LogD (pH = 7.4): 0.88435924
• Log P: 0.88435924
• 摩尔折射率: 99.9919 cm^3
• 极化性: 38.632427 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6
• 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