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

• ChemBase编号: 745805
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)CCC)CC1)CN(C)C)CC
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H33N7/c1-6-8-17-21-15(3)13-18(22-17)26-11-9-16(10-12-26)20-24-23-19(14-25(4)5)27(20)7-2/h13,16H,6-12,14H2,1-5H3
• InChIKey: PPAOQUBPKVUWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(6-methyl-2-propylpyrimidin-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): 0.13356437
• LogD (pH = 7.4): 2.3684223
• Log P: 2.5256188
• 摩尔折射率: 112.8311 cm^3
• 极化性: 41.466476 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.82
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7