4-(2,6-dimethylpyridin-3-yl)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 537068
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCCn1cnnc1
• Canonical SMILES: Cc1nc(C)ccc1c1ccnc(n1)NCCn1cnnc1
• InChI: InChI=1S/C15H17N7/c1-11-3-4-13(12(2)20-11)14-5-6-16-15(21-14)17-7-8-22-9-18-19-10-22/h3-6,9-10H,7-8H2,1-2H3,(H,16,17,21)
• InChIKey: VGVSFTGNFSXYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(1,2,4-triazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.005848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26492998
• LogD (pH = 7.4): 0.21448964
• Log P: 0.22591846
• 摩尔折射率: 86.8091 cm^3
• 极化性: 32.389626 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: 0.83
• LOG S: -2.06
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5