2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 160525
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(c(c(cc(c1)Cc1c(=O)[nH]c(nc1)N)OC)OC)OC
• Canonical SMILES: COc1cc(Cc2cnc([nH]c2=O)N)cc(c1OC)OC
• InChI: InChI=1S/C14H17N3O4/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-16-14(15)17-13(9)18/h5-7H,4H2,1-3H3,(H3,15,16,17,18)
• InChIKey: ZKFZTBRMADDRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-pyrimidin-4-one
• 别名: 2-Amino-5-(3,4,5-trimethoxybenzyl)-4-pyrimidinol; 2-Amino-5-[(3,4,5-trimethoxyphenyl)methyl]-4(1H)-pyrimidinone

登记号

• CAS号: 92440-76-1
• PubChem SID: 162254660
• PubChem CID: 597783

理论计算性质

• Acid pKa: 11.403215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.70298773
• LogD (pH = 7.4): 0.7152491
• Log P: 0.71544653
• 摩尔折射率: 76.5912 cm^3
• 极化性: 29.244059 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A630830

Degradation product/impurity of trimethoprim (T795615).

参考文献

• Roth, B., et al.: J., Med. Pharm. Chem., 5, 1103 (1962)
• Bergh, J., et al.: J. Pharm. Sci., 78, 348 (1962)