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

• ChemBase编号: 704415
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c(noc1CN(Cc1c(nc[nH]1)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C14H16N6O/c1-10-12(17-9-16-10)7-20(2)8-13-18-14(19-21-13)11-3-5-15-6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,17)
• InChIKey: TZSCGFRYSRQNGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6260507
• LogD (pH = 7.4): 0.5640668
• Log P: 0.6299825
• 摩尔折射率: 89.8344 cm^3
• 极化性: 30.047714 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 1.17
• LOG S: -1.26
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5