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

• ChemBase编号: 835564
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(n1)C)CN(C)C
• InChI: InChI=1S/C17H27N7/c1-5-24-16(12-22(3)4)20-21-17(24)14-7-10-23(11-8-14)15-6-9-18-13(2)19-15/h6,9,14H,5,7-8,10-12H2,1-4H3
• InChIKey: DJLGHXUPXFEXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(2-methylpyrimidin-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): -0.6947056
• LogD (pH = 7.4): 1.1621894
• Log P: 1.2556818
• 摩尔折射率: 99.0117 cm^3
• 极化性: 36.02352 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.22
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5