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

• ChemBase编号: 232694
• 分子式: C15H24N4O5
• 平均质量: 340.37486
• 单一同位素质量: 340.17466989
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCC(=O)O)CCCC
• Canonical SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H24N4O5/c1-3-5-9-18(10(20)6-7-11(21)22)12-13(16)19(8-4-2)15(24)17-14(12)23/h3-9,16H2,1-2H3,(H,21,22)(H,17,23,24)
• InChIKey: ISTNBZBQHQUYLS-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)(butyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(6-amino-2,4-dioxo-1-propyl-3H-pyrimidin-5-yl)(butyl)carbamoyl]propanoic acid
• 别名: 4-[(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)(butyl)amino]-4-oxobutanoic acid

登记号

• MDL号: MFCD04624241
• PubChem SID: 164288604
• PubChem CID: 2400440

理论计算性质

• Acid pKa: 4.2056165
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2641404
• LogD (pH = 7.4): -2.9856393
• Log P: 0.053795245
• 摩尔折射率: 95.8069 cm^3
• 极化性: 32.82107 Å^3
• 极化表面积: 133.04 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): 0.441

产品相关信息

• 纯度: 95%