1-butyl-3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 380656
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(c2n3c(nc2C)nccc3)nc(nn1CCCC)C
• Canonical SMILES: CCCCn1nc(nc1c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C14H18N6/c1-4-5-9-20-13(17-11(3)18-20)12-10(2)16-14-15-7-6-8-19(12)14/h6-8H,4-5,9H2,1-3H3
• InChIKey: DIYZJUBBKBMKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,2,4-triazole
• 别名: 3-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6523933
• LogD (pH = 7.4): 1.6526128
• Log P: 1.6526155
• 摩尔折射率: 100.9357 cm^3
• 极化性: 29.410294 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4