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

• ChemBase编号: 344952
• 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(N(CCc2c[nH]nc2)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(CCc1cn[nH]c1)C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)8-15-21-17(24-22-15)14-4-5-16(18-11-14)23(3)7-6-13-9-19-20-10-13/h4-5,9-12H,6-8H2,1-3H3,(H,19,20)
• InChIKey: VKFYRKBHYWLRGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5460544
• LogD (pH = 7.4): 3.6351433
• Log P: 3.6364117
• 摩尔折射率: 105.8168 cm^3
• 极化性: 35.096558 Å^3
• 极化表面积: 83.73 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: 3.48
• LOG S: -4.54
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7