4-{[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 648584
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: n1c(onc1CCN(c1c(C(=O)O)cncn1)C)C1CC1
• Canonical SMILES: CN(c1ncncc1C(=O)O)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C13H15N5O3/c1-18(11-9(13(19)20)6-14-7-15-11)5-4-10-16-12(21-17-10)8-2-3-8/h6-8H,2-5H2,1H3,(H,19,20)
• InChIKey: ZLIMAGZAAORNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}pyrimidine-5-carboxylic acid
• 别名: 4-[[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4801288
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.08144569
• LogD (pH = 7.4): -1.4396783
• Log P: 0.38198963
• 摩尔折射率: 75.9993 cm^3
• 极化性: 27.030813 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.26
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6