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

• ChemBase编号: 791260
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(n1)C)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8/c1-4-27-18(13-26-12-9-21-15(26)3)23-24-19(27)16-6-10-25(11-7-16)17-5-8-20-14(2)22-17/h5,8-9,12,16H,4,6-7,10-11,13H2,1-3H3
• InChIKey: HABLZDWDGJFPQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.60753274
• LogD (pH = 7.4): 1.0744418
• Log P: 1.3372056
• 摩尔折射率: 107.3738 cm^3
• 极化性: 38.919777 Å^3
• 极化表面积: 77.55 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: 0.54
• LOG S: -2.33
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5