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

• ChemBase编号: 521554
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1c(noc1CN(Cc1c(C(=O)O)cccn1)C)c1ncccc1
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H15N5O3/c1-21(9-13-11(16(22)23)5-4-8-18-13)10-14-19-15(20-24-14)12-6-2-3-7-17-12/h2-8H,9-10H2,1H3,(H,22,23)
• InChIKey: TZKNKRQHEHODAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2626586
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5509208
• LogD (pH = 7.4): -1.7088323
• Log P: -0.42466524
• 摩尔折射率: 96.6157 cm^3
• 极化性: 32.93282 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: 8
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.88
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6