2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 423527
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n12c(nc(n2)CC(=O)N(CC(C)C)CC#Cc2ccccc2)nc(cc1O)C
• Canonical SMILES: CC(CN(C(=O)Cc1nn2c(n1)nc(cc2O)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-15(2)14-25(11-7-10-17-8-5-4-6-9-17)19(27)13-18-23-21-22-16(3)12-20(28)26(21)24-18/h4-6,8-9,12,15,28H,11,13-14H2,1-3H3
• InChIKey: SZRUBXDULMHOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-isobutyl-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.147061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6500425
• LogD (pH = 7.4): 3.581684
• Log P: 3.6509924
• 摩尔折射率: 116.0034 cm^3
• 极化性: 40.1645 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.47
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 7