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

• ChemBase编号: 609163
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1)C)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8/c1-4-27-18(12-26-10-7-20-15(26)3)23-24-19(27)16-5-8-25(9-6-16)17-11-14(2)21-13-22-17/h7,10-11,13,16H,4-6,8-9,12H2,1-3H3
• InChIKey: GFXBFZUNFPFBCY-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)-6-methylpyrimidine
• IUPAC传统名: 4-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-6-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)-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.78402656
• LogD (pH = 7.4): 0.56589144
• Log P: 0.8038466
• 摩尔折射率: 107.3409 cm^3
• 极化性: 38.918396 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: 0.71
• LOG S: -2.48
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5