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

• ChemBase编号: 232695
• 分子式: C17H28N4O5
• 平均质量: 368.42802
• 单一同位素质量: 368.20597002
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCC(=O)O)CCCCC
• Canonical SMILES: CCCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCC(=O)O
• InChI: InChI=1S/C17H28N4O5/c1-3-5-7-11-20(12(22)8-9-13(23)24)14-15(18)21(10-6-4-2)17(26)19-16(14)25/h3-11,18H2,1-2H3,(H,23,24)(H,19,25,26)
• InChIKey: BJNLSRLSUCZBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(pentyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)(pentyl)carbamoyl]propanoic acid
• 别名: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N-pentyl-succinamic acid

登记号

• MDL号: MFCD04624834
• PubChem SID: 164288605
• PubChem CID: 2402625

理论计算性质

• 极化性: 36.469296 Å^3
• 极化表面积: 133.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 4.120541
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.45661184
• LogD (pH = 7.4): -2.153127
• Log P: 0.94293255
• 摩尔折射率: 105.0089 cm^3

分子性质

理化性质

• 疏水性(logP): 1.499

产品相关信息

• 纯度: 95%