N-ethyl-N-(2-methoxyethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

• ChemBase编号: 387281
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1c(onc1C)c1cnc(N(CCOC)CC)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)c1onc(n1)C)CC
• InChI: InChI=1S/C13H18N4O2/c1-4-17(7-8-18-3)12-6-5-11(9-14-12)13-15-10(2)16-19-13/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: SHWGIUXYUAIGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methoxyethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• IUPAC传统名: N-ethyl-N-(2-methoxyethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• 别名: N-ethyl-N-(2-methoxyethyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1015785
• LogD (pH = 7.4): 2.181583
• Log P: 2.1827097
• 摩尔折射率: 84.7774 cm^3
• 极化性: 27.631912 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.5
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4