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

• ChemBase编号: 650342
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(c(nc(n2)C)C)CC)CCC1)C
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC(C1)c1nnc(n1C)Cn1ccnc1)C
• InChI: InChI=1S/C20H28N8/c1-5-17-14(2)22-15(3)23-20(17)28-9-6-7-16(11-28)19-25-24-18(26(19)4)12-27-10-8-21-13-27/h8,10,13,16H,5-7,9,11-12H2,1-4H3
• InChIKey: HSPFZTVBZRSQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyrimidine
• IUPAC传统名: 5-ethyl-4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyrimidine
• 别名: 5-ethyl-4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14718442
• LogD (pH = 7.4): 1.8631791
• Log P: 2.0162687
• 摩尔折射率: 112.2642 cm^3
• 极化性: 40.680897 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: 1.41
• LOG S: -3.18
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5