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

• ChemBase编号: 786771
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nnc(o1)CC)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C16H18N6O/c1-3-14-20-21-15(23-14)11-22(2)10-12-8-18-16(19-9-12)13-6-4-5-7-17-13/h4-9H,3,10-11H2,1-2H3
• InChIKey: KPMCIROQZJEHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7937239
• LogD (pH = 7.4): 1.1441231
• Log P: 1.1510497
• 摩尔折射率: 98.08 cm^3
• 极化性: 33.280487 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.64
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6