3-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 630631
• 分子式: C18H30N8
• 平均质量: 358.4844
• 单一同位素质量: 358.259343
• SMILES: n1(c(nnc1C1CCN(c2c(nccn2)N(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccnc1N(C)C)CN(C)C
• InChI: InChI=1S/C18H30N8/c1-6-26-15(13-23(2)3)21-22-16(26)14-7-11-25(12-8-14)18-17(24(4)5)19-9-10-20-18/h9-10,14H,6-8,11-13H2,1-5H3
• InChIKey: OHCHFPKRFLGJCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.24574369
• LogD (pH = 7.4): 0.79287094
• Log P: 0.8517962
• 摩尔折射率: 108.1513 cm^3
• 极化性: 39.085617 Å^3
• 极化表面积: 66.21 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: 1.51
• LOG S: -2.1
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6