ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 768875
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nnc(o1)CC)CN(Cc1cnc(nc1)c1cc2c(cc1)cccc2)CC
• Canonical SMILES: CCN(Cc1nnc(o1)CC)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-3-20-25-26-21(28-20)15-27(4-2)14-16-12-23-22(24-13-16)19-10-9-17-7-5-6-8-18(17)11-19/h5-13H,3-4,14-15H2,1-2H3
• InChIKey: YMHPQOOZAKGJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8099344
• LogD (pH = 7.4): 3.3351324
• Log P: 3.3483577
• 摩尔折射率: 121.8077 cm^3
• 极化性: 43.549034 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.79
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7