N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 773450
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(onc1CC(C)C)c1cnc(NCc2n(cnc2)CC)cc1
• Canonical SMILES: CCn1cncc1CNc1ccc(cn1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C17H22N6O/c1-4-23-11-18-9-14(23)10-20-15-6-5-13(8-19-15)17-21-16(22-24-17)7-12(2)3/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,19,20)
• InChIKey: ISBJLDMWIUOYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.486204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0029309
• LogD (pH = 7.4): 2.6465797
• Log P: 2.6843898
• 摩尔折射率: 105.6172 cm^3
• 极化性: 35.09732 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.9
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7