6-({3-[4-(4-methoxyphenyl)(2,2,6,6-2H4)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 165787
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(ccc(cc1)N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-4-10-24-11-13-25(14-12-24)16-5-7-17(28-3)8-6-16/h5-8,15,21H,4,9-14H2,1-3H3
• InChIKey: FSIVWMBBAZRTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[4-(4-methoxyphenyl)(2,2,6,6-^2H₄)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({3-[4-(4-methoxyphenyl)(2,2,6,6-^2H₄)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[[3-[4-(4-Methoxyphenyl)-1-piperazinyl-d4]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 2-Demethoxy-4-methoxy Urapidil-d4

登记号

• PubChem SID: 162259920
• PubChem CID: 71315392

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5949155
• LogD (pH = 7.4): 0.17411701
• Log P: 1.1826149
• 摩尔折射率: 119.3696 cm^3
• 极化性: 41.32207 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D231132

2-Demethoxy-4-methoxy Urapidil-d4 is a labelled impurity of Urapidil (U815400).

参考文献

• Kubota, K., et al.: Bioorg. Med. Chem. Lett., 19, 2766 (2009)