2-methyl-4-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-6-(2-methylpropyl)pyrimidine

• ChemBase编号: 572599
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1nc(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)c1nc(nn1c1ccccn1)C)C
• InChI: InChI=1S/C17H20N6/c1-11(2)9-14-10-15(20-12(3)19-14)17-21-13(4)22-23(17)16-7-5-6-8-18-16/h5-8,10-11H,9H2,1-4H3
• InChIKey: GEHJEGNIOAEQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-6-(2-methylpropyl)pyrimidine
• IUPAC传统名: 2-methyl-4-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-6-(2-methylpropyl)pyrimidine
• 别名: 4-isobutyl-2-methyl-6-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8318942
• LogD (pH = 7.4): 3.8321302
• Log P: 3.8321333
• 摩尔折射率: 100.7611 cm^3
• 极化性: 34.263657 Å^3
• 极化表面积: 69.38 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: 0
• Log P: 2.93
• LOG S: -3.95
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4