1,5-dimethyl-4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 402120
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(c(n(c(c1)C#N)C)C)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H18N6O/c1-12-14(7-15(8-18)23(12)3)10-22(2)11-16-20-17(21-24-16)13-5-4-6-19-9-13/h4-7,9H,10-11H2,1-3H3
• InChIKey: XDQWEIBRCIJIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-[(methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.593118
• LogD (pH = 7.4): 1.7941647
• Log P: 1.8846705
• 摩尔折射率: 102.8149 cm^3
• 极化性: 34.530342 Å^3
• 极化表面积: 83.77 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: 2.29
• LOG S: -2.76
• 极化表面积: 83.77 Å^2
• 可自由旋转的化学键: 5