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

• ChemBase编号: 232767
• 分子式: C15H24N4O6
• 平均质量: 356.37426
• 单一同位素质量: 356.16958451
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCC(=O)O)CCOC)N)CC(C)C
• Canonical SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H24N4O6/c1-9(2)8-19-13(16)12(14(23)17-15(19)24)18(6-7-25-3)10(20)4-5-11(21)22/h9H,4-8,16H2,1-3H3,(H,21,22)(H,17,23,24)
• InChIKey: QISMSVNALUCOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05262963
• PubChem SID: 164288677
• PubChem CID: 2113062

理论计算性质

• Acid pKa: 4.055581
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4145508
• LogD (pH = 7.4): -4.088928
• Log P: -0.9521065
• 摩尔折射率: 97.4484 cm^3
• 极化性: 33.573143 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): -0.552

产品相关信息

• 纯度: 95%