1-[2-amino-5-(2-carboxyethyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 542696
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCCC(C1)C(=O)O)N
• InChI: InChI=1S/C14H20N4O4/c1-8-10(4-5-11(19)20)12(17-14(15)16-8)18-6-2-3-9(7-18)13(21)22/h9H,2-7H2,1H3,(H,19,20)(H,21,22)(H2,15,16,17)
• InChIKey: DQWSQXIORBKIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-5-(2-carboxyethyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-amino-5-(2-carboxyethyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
• 别名: 1-[2-amino-5-(2-carboxyethyl)-6-methylpyrimidin-4-yl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5590951
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.348049
• LogD (pH = 7.4): -4.2076406
• Log P: -1.1863542
• 摩尔折射率: 80.8388 cm^3
• 极化性: 29.586042 Å^3
• 极化表面积: 129.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.22
• LOG S: -1.78
• 极化表面积: 129.64 Å^2
• 可自由旋转的化学键: 5