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

• ChemBase编号: 742527
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1nc(cn1CCNc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCn1nnc(c1)C
• InChI: InChI=1S/C16H19N7/c1-11-4-5-14(13(3)19-11)15-6-7-17-16(20-15)18-8-9-23-10-12(2)21-22-23/h4-7,10H,8-9H2,1-3H3,(H,17,18,20)
• InChIKey: HEDFQWPANGMPFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.937447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7689455
• LogD (pH = 7.4): 1.2480931
• Log P: 1.2595185
• 摩尔折射率: 100.5933 cm^3
• 极化性: 34.15178 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: 1.77
• LOG S: -2.97
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5