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

• ChemBase编号: 603027
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2ccncc2)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)c1onc(n1)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O/c1-4-24(13-15-7-9-20-10-8-15)18-6-5-16(12-21-18)19-22-17(23-25-19)11-14(2)3/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: MSHVVWISCPGREJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9834833
• LogD (pH = 7.4): 4.168294
• Log P: 4.170989
• 摩尔折射率: 109.9661 cm^3
• 极化性: 37.459137 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 3.48
• LOG S: -4.51
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5