2-ethyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 744861
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(ncnn1CCC)C(NC(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1cnc(nc1)CC)C
• InChI: InChI=1S/C14H20N6O/c1-4-6-20-13(17-9-18-20)10(3)19-14(21)11-7-15-12(5-2)16-8-11/h7-10H,4-6H2,1-3H3,(H,19,21)
• InChIKey: HVIUWMRBJQRCSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0933225
• LogD (pH = 7.4): 1.0933726
• Log P: 1.0933739
• 摩尔折射率: 91.7323 cm^3
• 极化性: 29.663136 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.64
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6