3-[(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]propanoic acid

• ChemBase编号: 232762
• 分子式: C14H22N4O6
• 平均质量: 342.34768
• 单一同位素质量: 342.15393444
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCC(=O)O)CCOC
• Canonical SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)CCC(=O)O
• InChI: InChI=1S/C14H22N4O6/c1-3-6-18-12(15)11(13(22)16-14(18)23)17(7-8-24-2)9(19)4-5-10(20)21/h3-8,15H2,1-2H3,(H,20,21)(H,16,22,23)
• InChIKey: XKPYIHRFCCUGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(6-amino-2,4-dioxo-1-propyl-3H-pyrimidin-5-yl)(2-methoxyethyl)carbamoyl]propanoic acid
• 别名: 4-[(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)amino]-4-oxobutanoic acid

登记号

• MDL号: MFCD05262964
• PubChem SID: 164288672
• PubChem CID: 2113064

理论计算性质

• Acid pKa: 4.055618
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7795246
• LogD (pH = 7.4): -4.4538937
• Log P: -1.3170793
• 摩尔折射率: 92.9768 cm^3
• 极化性: 31.756311 Å^3
• 极化表面积: 142.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.951

产品相关信息

• 纯度: 95%