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

• ChemBase编号: 678250
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: n1c(onc1C)CN(Cc1c(C(=O)O)cccn1)CC
• Canonical SMILES: CCN(Cc1ncccc1C(=O)O)Cc1onc(n1)C
• InChI: InChI=1S/C13H16N4O3/c1-3-17(8-12-15-9(2)16-20-12)7-11-10(13(18)19)5-4-6-14-11/h4-6H,3,7-8H2,1-2H3,(H,18,19)
• InChIKey: DFFWMSFCGTZMQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2665923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.098851
• LogD (pH = 7.4): -2.3608162
• Log P: -0.8864887
• 摩尔折射率: 73.1065 cm^3
• 极化性: 27.184097 Å^3
• 极化表面积: 92.35 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: 0.25
• LOG S: -1.43
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6