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

• ChemBase编号: 344698
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(noc1CC)CN(Cc1cnc(nc1)c1cc2c(cc1)cccc2)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1cnc(nc1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H21N5O/c1-3-20-24-19(25-27-20)14-26(2)13-15-11-22-21(23-12-15)18-9-8-16-6-4-5-7-17(16)10-18/h4-12H,3,13-14H2,1-2H3
• InChIKey: URECVEILIJGWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.116479
• LogD (pH = 7.4): 4.208189
• Log P: 4.209493
• 摩尔折射率: 116.9333 cm^3
• 极化性: 41.703197 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.13
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6