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

• ChemBase编号: 646696
• 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(nc(c2)CC)C)CC1)C)Cn1ncnc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H25N9/c1-4-15-9-16(22-13(2)21-15)26-7-5-14(6-8-26)18-24-23-17(25(18)3)10-27-12-19-11-20-27/h9,11-12,14H,4-8,10H2,1-3H3
• InChIKey: VCZCJNNMAAPJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.18556619
• LogD (pH = 7.4): 1.0294591
• Log P: 1.1362985
• 摩尔折射率: 117.6289 cm^3
• 极化性: 38.05289 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: 0.27
• LOG S: -3.42
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5