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

• ChemBase编号: 380843
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccn1)CN(C)C
• InChI: InChI=1S/C16H25N7/c1-4-23-14(12-21(2)3)19-20-15(23)13-6-10-22(11-7-13)16-17-8-5-9-18-16/h5,8-9,13H,4,6-7,10-12H2,1-3H3
• InChIKey: FWSUKRRVNPGMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35373634
• LogD (pH = 7.4): 0.68651175
• Log P: 0.7454578
• 摩尔折射率: 94.0198 cm^3
• 极化性: 34.26427 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: 1.5
• LOG S: -1.77
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5