4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 340101
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(onc1CC(C)C)C1CN(c2c(C(=O)O)cncn2)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1ncncc1C(=O)O)C
• InChI: InChI=1S/C16H21N5O3/c1-10(2)6-13-19-15(24-20-13)11-4-3-5-21(8-11)14-12(16(22)23)7-17-9-18-14/h7,9-11H,3-6,8H2,1-2H3,(H,22,23)
• InChIKey: BTGYSEMKXGAZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.4657483
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2285452
• LogD (pH = 7.4): -0.3016708
• Log P: 1.54308
• 摩尔折射率: 89.8205 cm^3
• 极化性: 32.500153 Å^3

Provided by Chembridge

• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.76