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

• ChemBase编号: 232523
• 分子式: C16H26N4O5
• 平均质量: 354.40144
• 单一同位素质量: 354.19031995
• SMILES: n1(c(c(c(=O)[nH]c1=O)N(C(=O)CCC(=O)O)CC(C)C)N)CC(C)C
• Canonical SMILES: CC(CN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)CCC(=O)O)C
• InChI: InChI=1S/C16H26N4O5/c1-9(2)7-19(11(21)5-6-12(22)23)13-14(17)20(8-10(3)4)16(25)18-15(13)24/h9-10H,5-8,17H2,1-4H3,(H,22,23)(H,18,24,25)
• InChIKey: HJAMRPQPGBHWJT-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-methylpropyl)carbamoyl}propanoic acid
• IUPAC传统名: 3-{[6-amino-1-(2-methylpropyl)-2,4-dioxo-3H-pyrimidin-5-yl](2-methylpropyl)carbamoyl}propanoic acid
• 别名: N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N-isobutyl-succinamic acid

登记号

• MDL号: MFCD04624251
• PubChem SID: 164288433
• PubChem CID: 2400462

理论计算性质

• Acid pKa: 4.205586
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9787621
• LogD (pH = 7.4): -2.7002702
• Log P: 0.33917224
• 摩尔折射率: 100.1491 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: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.71

产品相关信息

• 纯度: 95%