({4-ethyl-5-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 399094
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1C1CCN(c2c(c(nc(n2)C)C)CC)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nc(C)nc(c1CC)C)CN(C)C
• InChI: InChI=1S/C20H33N7/c1-7-17-14(3)21-15(4)22-20(17)26-11-9-16(10-12-26)19-24-23-18(13-25(5)6)27(19)8-2/h16H,7-13H2,1-6H3
• InChIKey: XWJKAXZJWFVRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.033858668
• LogD (pH = 7.4): 2.2305028
• Log P: 2.3764558
• 摩尔折射率: 113.2454 cm^3
• 极化性: 41.38996 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.76
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6