4-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxyethyl)morpholine

• ChemBase编号: 831177
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(N2CC(OCC2)CCOC)c(c(ncn1)C)C
• Canonical SMILES: COCCC1OCCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C13H21N3O2/c1-10-11(2)14-9-15-13(10)16-5-7-18-12(8-16)4-6-17-3/h9,12H,4-8H2,1-3H3
• InChIKey: SXSDZJJXFSGCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxyethyl)morpholine
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxyethyl)morpholine
• 别名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxyethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8034466
• LogD (pH = 7.4): 1.2413225
• Log P: 1.2512792
• 摩尔折射率: 71.7507 cm^3
• 极化性: 26.763622 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.86
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4