2-[4-methyl-6-oxo-2-(pyrrolidin-1-yl)-1,6-dihydropyrimidin-5-yl]acetic acid

• ChemBase编号: 266735
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: c1([nH]c(=O)c(c(n1)C)CC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)N1CCCC1
• InChI: InChI=1S/C11H15N3O3/c1-7-8(6-9(15)16)10(17)13-11(12-7)14-4-2-3-5-14/h2-6H2,1H3,(H,15,16)(H,12,13,17)
• InChIKey: QWNDRJWYPFPGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-oxo-2-(pyrrolidin-1-yl)-1,6-dihydropyrimidin-5-yl]acetic acid
• IUPAC传统名: [4-methyl-6-oxo-2-(pyrrolidin-1-yl)-1H-pyrimidin-5-yl]acetic acid
• 别名: 2-[4-methyl-6-oxo-2-(pyrrolidin-1-yl)-1,6-dihydropyrimidin-5-yl]acetic acid

登记号

• MDL号: MFCD13188178
• PubChem SID: 164322645
• PubChem CID: 47002813

理论计算性质

• Acid pKa: 3.8061254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6705612
• LogD (pH = 7.4): -3.2400467
• Log P: -1.2847165
• 摩尔折射率: 62.2014 cm^3
• 极化性: 22.96833 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 262 - 264°C
• 疏水性(logP): -0.633

产品相关信息

• 纯度: 95%