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

• ChemBase编号: 628047
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CCN(c2nc(cc(n2)C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nc(C)cc(n1)C)Cn1cncn1
• InChI: InChI=1S/C18H25N9/c1-4-27-16(10-26-12-19-11-20-26)23-24-17(27)15-5-7-25(8-6-15)18-21-13(2)9-14(3)22-18/h9,11-12,15H,4-8,10H2,1-3H3
• InChIKey: VSIQZEZCOHRSJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.41413146
• LogD (pH = 7.4): 0.5309008
• Log P: 0.5326149
• 摩尔折射率: 117.3502 cm^3
• 极化性: 38.05605 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5