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

• ChemBase编号: 651248
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)CC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C20H28N8/c1-3-18-22-11-16(12-23-18)13-26-8-5-17(6-9-26)20-25-24-19(28(20)4-2)14-27-10-7-21-15-27/h7,10-12,15,17H,3-6,8-9,13-14H2,1-2H3
• InChIKey: DZWQLWPSYLZIRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9735899
• LogD (pH = 7.4): 0.308849
• Log P: 0.8515108
• 摩尔折射率: 111.3606 cm^3
• 极化性: 41.2163 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.43
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 7