2-{4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]morpholin-3-yl}-N-propylacetamide

• ChemBase编号: 730146
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CC(=O)NCCC)COCC1
• Canonical SMILES: CCCNC(=O)CC1COCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H28N4O4/c1-4-7-19-16(23)10-14-11-26-9-8-22(14)17(24)6-5-15-12(2)20-18(25)21-13(15)3/h14H,4-11H2,1-3H3,(H,19,23)(H,20,21,25)
• InChIKey: IMRBOSUKKBQZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]morpholin-3-yl}-N-propylacetamide
• IUPAC传统名: 2-{4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]morpholin-3-yl}-N-propylacetamide
• 别名: 2-{4-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-3-morpholinyl}-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 13.360192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2627425
• LogD (pH = 7.4): 0.26274887
• Log P: 0.26274943
• 摩尔折射率: 96.8766 cm^3
• 极化性: 37.224617 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.17
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7