ethyl 1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxylate

• ChemBase编号: 764661
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1c(N2CC(C(=O)OCC)CCC2)cc(nc1N)N1CCOCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H25N5O3/c1-2-24-15(22)12-4-3-5-21(11-12)14-10-13(18-16(17)19-14)20-6-8-23-9-7-20/h10,12H,2-9,11H2,1H3,(H2,17,18,19)
• InChIKey: ZBRILZQZAWGWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3-carboxylate
• 别名: ethyl 1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)piperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 16.952263
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.51032007
• LogD (pH = 7.4): 1.7022762
• Log P: 1.8178179
• 摩尔折射率: 93.673 cm^3
• 极化性: 34.111496 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.62
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5