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

• ChemBase编号: 232769
• 分子式: C16H26N4O5
• 平均质量: 354.40144
• 单一同位素质量: 354.19031995
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCC(=O)O)CC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCC(=O)O)CC(C)C
• InChI: InChI=1S/C16H26N4O5/c1-4-5-8-19-14(17)13(15(24)18-16(19)25)20(9-10(2)3)11(21)6-7-12(22)23/h10H,4-9,17H2,1-3H3,(H,22,23)(H,18,24,25)
• InChIKey: GGPFYSDUCBLMFK-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)(2-methylpropyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)(2-methylpropyl)carbamoyl]propanoic acid
• 别名: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N-isobutyl-succinamic acid

登记号

• MDL号: MFCD05263196
• PubChem SID: 164288679
• PubChem CID: 2113374

理论计算性质

• Acid pKa: 4.205611
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8991673
• LogD (pH = 7.4): -2.6206675
• Log P: 0.41876808
• 摩尔折射率: 100.2785 cm^3
• 极化性: 34.64422 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): 0.84

产品相关信息

• 纯度: 95%