propan-2-yl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate

• ChemBase编号: 311969
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: n1c(c(c(nc1N)C)CCC(=O)OC(C)C)O
• Canonical SMILES: CC(OC(=O)CCc1c(C)nc(nc1O)N)C
• InChI: InChI=1S/C11H17N3O3/c1-6(2)17-9(15)5-4-8-7(3)13-11(12)14-10(8)16/h6H,4-5H2,1-3H3,(H3,12,13,14,16)
• InChIKey: IKDMULZBPOZJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
• IUPAC传统名: isopropyl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
• 别名: isopropyl 3-(2-amino-4-hydroxy-6-methyl-5-pyrimidinyl)propanoate

登记号

• CAS号: 497228-78-1
• MDL号: MFCD03300451

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3230191
• LogD (pH = 7.4): 1.3234414
• Log P: 1.3234519
• 摩尔折射率: 64.0997 cm^3
• 极化性: 23.922546 Å^3
• 极化表面积: 98.33 Å^2