4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid

• ChemBase编号: 539538
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: n1c(nc(cc1N1CC(C(=O)O)NCC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C15H23N5O3/c1-2-11-9-13(20-4-3-16-12(10-20)14(21)22)18-15(17-11)19-5-7-23-8-6-19/h9,12,16H,2-8,10H2,1H3,(H,21,22)
• InChIKey: YHQGNDKKDLELPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• 别名: 4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3126258
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.7329144
• LogD (pH = 7.4): -1.4129374
• Log P: -1.2589097
• 摩尔折射率: 86.7172 cm^3
• 极化性: 32.33796 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -4.2
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 4