ethyl 4-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 865189
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(nc(c(c1NC1CCN(C(=O)OCC)CC1)C)C)N(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C16H27N5O2/c1-6-23-16(22)21-9-7-13(8-10-21)18-14-11(2)12(3)17-15(19-14)20(4)5/h13H,6-10H2,1-5H3,(H,17,18,19)
• InChIKey: ZMTUZUPRDQVXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07903035
• LogD (pH = 7.4): 1.3950043
• Log P: 1.7783921
• 摩尔折射率: 93.3314 cm^3
• 极化性: 33.956486 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.27
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5