3-[4-methyl-2-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid

• ChemBase编号: 251948
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: c1([nH]c(=O)c(c(n1)C)CCC(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc([nH]c1=O)N1CCOCC1
• InChI: InChI=1S/C12H17N3O4/c1-8-9(2-3-10(16)17)11(18)14-12(13-8)15-4-6-19-7-5-15/h2-7H2,1H3,(H,16,17)(H,13,14,18)
• InChIKey: GCSWXSUTQUVYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[4-methyl-2-(morpholin-4-yl)-6-oxo-1H-pyrimidin-5-yl]propanoic acid
• 别名: 3-(4-methyl-2-morpholin-4-yl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid

登记号

• MDL号: MFCD08691104
• PubChem SID: 164307858
• PubChem CID: 16227055

理论计算性质

• Acid pKa: 3.6758695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9455601
• LogD (pH = 7.4): -3.520617
• Log P: -1.1073071
• 摩尔折射率: 68.3359 cm^3
• 极化性: 25.538368 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.65

产品相关信息

• 纯度: 95%