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

• ChemBase编号: 653647
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(c(cn2)C)CC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCc1nc(ncc1C)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C20H28N8/c1-4-17-15(3)12-22-20(23-17)27-9-6-16(7-10-27)19-25-24-18(28(19)5-2)13-26-11-8-21-14-26/h8,11-12,14,16H,4-7,9-10,13H2,1-3H3
• InChIKey: FJLMFBDKPBZUEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4440513
• LogD (pH = 7.4): 1.9182367
• Log P: 1.9790676
• 摩尔折射率: 112.2008 cm^3
• 极化性: 40.760277 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: 2.68
• LOG S: -4.26
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6