4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 322713
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C17H20N6O/c1-5-15-21-22-16(24-15)10-23(4)17-18-9-8-14(20-17)13-7-6-11(2)19-12(13)3/h6-9H,5,10H2,1-4H3
• InChIKey: WQQBJXBJNXZCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0294912
• LogD (pH = 7.4): 1.5060018
• Log P: 1.5173888
• 摩尔折射率: 92.82 cm^3
• 极化性: 35.24528 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.98
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5