ethyl 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}butanoate

• ChemBase编号: 570089
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC(Nc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C17H22N4O2/c1-5-23-16(22)10-12(3)20-17-18-9-8-15(21-17)14-7-6-11(2)19-13(14)4/h6-9,12H,5,10H2,1-4H3,(H,18,20,21)
• InChIKey: CXGQFRPOKUCNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}butanoate
• IUPAC传统名: ethyl 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}butanoate
• 别名: ethyl 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 16.836418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4256291
• LogD (pH = 7.4): 1.9023733
• Log P: 1.9137163
• 摩尔折射率: 89.3729 cm^3
• 极化性: 35.0723 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.84
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7