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

• ChemBase编号: 364605
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: n1c(noc1C)CN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H14N4O3/c1-8-13-11(15-19-8)7-16(2)6-9-4-3-5-10(14-9)12(17)18/h3-5H,6-7H2,1-2H3,(H,17,18)
• InChIKey: NITAPZZPHBGMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.057778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9076742
• LogD (pH = 7.4): -2.3484616
• Log P: -0.24777399
• 摩尔折射率: 67.9859 cm^3
• 极化性: 25.363115 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.47
• LOG S: -0.71
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5