methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 451768
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(noc1CN(Cc1ncccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C15H15N5O/c1-20(10-12-6-2-4-8-16-12)11-14-18-15(19-21-14)13-7-3-5-9-17-13/h2-9H,10-11H2,1H3
• InChIKey: RILILXZHZNJGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-(2-pyridinyl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6884478
• LogD (pH = 7.4): 2.0447786
• Log P: 2.051873
• 摩尔折射率: 89.3595 cm^3
• 极化性: 30.57122 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.2
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5