N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 702177
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(ncnn1CC)C(Nc1nc(c2ncccc2)ccn1)C
• Canonical SMILES: CCn1ncnc1C(Nc1nccc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H17N7/c1-3-22-14(18-10-19-22)11(2)20-15-17-9-7-13(21-15)12-6-4-5-8-16-12/h4-11H,3H2,1-2H3,(H,17,20,21)
• InChIKey: DAUXFYXHRVHWTH-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]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.830521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.865011
• LogD (pH = 7.4): 1.8670774
• Log P: 1.8671054
• 摩尔折射率: 96.357 cm^3
• 极化性: 32.539562 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5