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

• ChemBase编号: 567639
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2CC)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1nnc(n1CC)Cn1cncc1)C
• InChI: InChI=1S/C20H28N8/c1-4-16-12-22-15(3)23-19(16)27-9-6-17(7-10-27)20-25-24-18(28(20)5-2)13-26-11-8-21-14-26/h8,11-12,14,17H,4-7,9-10,13H2,1-3H3
• InChIKey: DSLHYOVRQZNPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• 别名: 5-ethyl-4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): 0.72639614
• LogD (pH = 7.4): 1.9322343
• Log P: 2.0193853
• 摩尔折射率: 112.5753 cm^3
• 极化性: 40.757862 Å^3
• 极化表面积: 77.55 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: 1.45
• LOG S: -3.21
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6