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

• ChemBase编号: 165784
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: c1cc(c(cc1)N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C)Cl
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H26ClN5O2/c1-22-17(14-18(26)23(2)19(22)27)21-8-5-9-24-10-12-25(13-11-24)16-7-4-3-6-15(16)20/h3-4,6-7,14,21H,5,8-13H2,1-2H3
• InChIKey: VYRAHJGSHMDYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[4-(2-chlorophenyl)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({3-[4-(2-chlorophenyl)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[[3-[4-(2-Chlorophenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 2-Demethoxy-2-chloro Urapidil

登记号

• CAS号: 34661-73-9
• PubChem SID: 162259917
• PubChem CID: 71315389

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17709081
• LogD (pH = 7.4): 1.5109003
• Log P: 1.9443309
• 摩尔折射率: 117.7112 cm^3
• 极化性: 40.68626 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D231125

2-Demethoxy-2-chloro Urapidil is an impurity of Urapidil (U815400).

参考文献

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