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

• ChemBase编号: 327666
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(oc(n1)CN(Cc1cnc(nc1)c1ncccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H18N6O/c1-26(14-18-24-25-20(27-18)16-7-3-2-4-8-16)13-15-11-22-19(23-12-15)17-9-5-6-10-21-17/h2-12H,13-14H2,1H3
• InChIKey: DPOPHBZDOAWHHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.21
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.65

JChem

• 摩尔折射率: 124.114 cm^3
• 极化性: 39.96226 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6309361
• LogD (pH = 7.4): 2.3231187
• Log P: 2.3454194