2-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine-2-carboxylic acid

• ChemBase编号: 763710
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(C(=O)O)(C)CCCC1
• Canonical SMILES: OC(=O)C1(C)CCCCN1C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C13H15N5O3/c1-13(11(20)21)5-2-3-7-17(13)10(19)9-15-12-14-6-4-8-18(12)16-9/h4,6,8H,2-3,5,7H2,1H3,(H,20,21)
• InChIKey: CWBORFIUJLWXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine-2-carboxylic acid
• IUPAC传统名: 2-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine-2-carboxylic acid
• 别名: 2-methyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2190747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1595023
• LogD (pH = 7.4): -2.3887022
• Log P: 1.1029288
• 摩尔折射率: 84.8228 cm^3
• 极化性: 27.187138 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.06
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 2