4-(2,6-dimethylpyridin-3-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 702441
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(nc([nH]n1)C)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H19N7/c1-9-5-6-13(10(2)18-9)14-7-8-17-16(21-14)19-11(3)15-20-12(4)22-23-15/h5-8,11H,1-4H3,(H,17,19,21)(H,20,22,23)
• InChIKey: UKUWVGCEEUDHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.027277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4957653
• LogD (pH = 7.4): 1.9668028
• Log P: 1.9880918
• 摩尔折射率: 90.5718 cm^3
• 极化性: 34.222057 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.65
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4