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

• ChemBase编号: 652559
• 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(Cc2cnc(nc2)CC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H25N9/c1-3-16-20-8-14(9-21-16)10-26-6-4-15(5-7-26)18-24-23-17(25(18)2)11-27-13-19-12-22-27/h8-9,12-13,15H,3-7,10-11H2,1-2H3
• InChIKey: RZUCFMLCUCFQPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.32
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: -1.01

JChem

• 摩尔折射率: 116.838 cm^3
• 极化性: 38.50623 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.143425
• LogD (pH = 7.4): -0.43352622
• Log P: 0.038772292