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

• ChemBase编号: 462700
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(C(=O)O)cccn1)CC
• Canonical SMILES: CCN(Cc1ncccc1C(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22N4O3/c1-4-20(9-13-12(16(21)22)6-5-7-17-13)10-14-18-15(23-19-14)8-11(2)3/h5-7,11H,4,8-10H2,1-3H3,(H,21,22)
• InChIKey: GSDUTKKEOGONNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2386165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47514257
• LogD (pH = 7.4): -0.99043196
• Log P: 1.119528
• 摩尔折射率: 86.883 cm^3
• 极化性: 32.675797 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.98
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8