4-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methoxyethyl)morpholine

• ChemBase编号: 367446
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C14H21N3O3/c1-10-8-13(16-11(2)15-10)14(18)17-5-7-20-12(9-17)4-6-19-3/h8,12H,4-7,9H2,1-3H3
• InChIKey: ZOUPKERKBNNKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methoxyethyl)morpholine
• IUPAC传统名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methoxyethyl)morpholine
• 别名: 4-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-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): 0.113416
• LogD (pH = 7.4): 0.113517284
• Log P: 0.11351858
• 摩尔折射率: 75.0916 cm^3
• 极化性: 28.504654 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.45
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4