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

• ChemBase编号: 677420
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(ncc2)CC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C19H27N9/c1-3-17-21-8-5-16(23-17)11-26-9-6-15(7-10-26)19-25-24-18(28(19)4-2)12-27-14-20-13-22-27/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3
• InChIKey: ZCAZGTONVLTMQV-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0532771
• LogD (pH = 7.4): 0.3735054
• Log P: 0.5476669
• 摩尔折射率: 121.0644 cm^3
• 极化性: 40.34297 Å^3
• 极化表面积: 90.44 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: 7
• 质子供体: 0
• Log P: -0.47
• LOG S: -1.88
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 7