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

• ChemBase编号: 475947
• 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)c1ccncc1
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H15N5O3/c1-21(9-13-12(16(22)23)3-2-6-18-13)10-14-19-15(20-24-14)11-4-7-17-8-5-11/h2-8H,9-10H2,1H3,(H,22,23)
• InChIKey: QCJJMKQPQAZKQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3559809
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9428178
• LogD (pH = 7.4): -2.0947978
• Log P: -0.82420397
• 摩尔折射率: 96.9877 cm^3
• 极化性: 32.923443 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: 0.15
• LOG S: -3.01
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6