2,6-dioxo-5-(piperidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase编号: 124277
• 分子式: C11H15N3O4
• 平均质量: 253.2545
• 单一同位素质量: 253.10625598
• SMILES: c1(c([nH]c(=O)[nH]c1=O)C(=O)O)CN1CCCCC1
• Canonical SMILES: OC(=O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCC1
• InChI: InChI=1S/C11H15N3O4/c15-9-7(6-14-4-2-1-3-5-14)8(10(16)17)12-11(18)13-9/h1-6H2,(H,16,17)(H2,12,13,15,18)
• InChIKey: PRONCFJXFOAGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-5-(piperidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC传统名: 2,6-dioxo-5-(piperidin-1-ylmethyl)-1,3-dihydropyrimidine-4-carboxylic acid
• 别名: 2,6-dioxo-5-(piperidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

登记号

• PubChem SID: 162218630
• PubChem CID: 413816

理论计算性质

• Acid pKa: 2.8892868
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2852852
• LogD (pH = 7.4): -3.3026965
• Log P: -3.2851968
• 摩尔折射率: 63.2752 cm^3
• 极化性: 23.885204 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true