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

• ChemBase编号: 486438
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c(noc1CN(Cc1nc([nH]c1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C14H16N6O/c1-10-16-7-11(17-10)8-20(2)9-13-18-14(19-21-13)12-5-3-4-6-15-12/h3-7H,8-9H2,1-2H3,(H,16,17)
• InChIKey: WOMBUXXYKMHMIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4425745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06432816
• LogD (pH = 7.4): 1.2324624
• Log P: 1.337717
• 摩尔折射率: 88.9119 cm^3
• 极化性: 30.055754 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: 0.1
• LOG S: -1.66
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5