N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 842950
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1nnc2n1c(C)cc(n2)C)C
• InChI: InChI=1S/C14H18N8O/c1-5-21-11(15-7-16-21)10(4)18-13(23)12-19-20-14-17-8(2)6-9(3)22(12)14/h6-7,10H,5H2,1-4H3,(H,18,23)
• InChIKey: WGPUUWMJUKYPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.213651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90585154
• LogD (pH = 7.4): -0.9058129
• Log P: -0.90581185
• 摩尔折射率: 99.4589 cm^3
• 极化性: 30.800415 Å^3
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.9
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4