2,6-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidine-4-carboxamide

• ChemBase编号: 499629
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(ncnn1C)C(NC(=O)c1nc(nc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)6-12(14-16-8-17-21(14)5)20-15(22)13-7-10(3)18-11(4)19-13/h7-9,12H,6H2,1-5H3,(H,20,22)
• InChIKey: JQAFGRKECLYUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.053686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4104794
• LogD (pH = 7.4): 1.4106289
• Log P: 1.410631
• 摩尔折射率: 95.7259 cm^3
• 极化性: 31.425694 Å^3
• 极化表面积: 85.59 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: 2.01
• LOG S: -3.12
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5