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

• ChemBase编号: 568634
• 分子式: C16H21N7O3S
• 平均质量: 391.44804
• 单一同位素质量: 391.14265857
• SMILES: n12c(nc(n2)SCC(=O)N(Cc2nc(on2)CC(C)C)C)nc(cc1O)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)CSc1nn2c(n1)nc(cc2O)C)C)C
• InChI: InChI=1S/C16H21N7O3S/c1-9(2)5-12-18-11(21-26-12)7-22(4)14(25)8-27-16-19-15-17-10(3)6-13(24)23(15)20-16/h6,9,24H,5,7-8H2,1-4H3
• InChIKey: JJCHTOPJKQLMPM-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}sulfanyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.2265625
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9880457
• LogD (pH = 7.4): 1.9303209
• Log P: 1.988837
• 摩尔折射率: 112.9399 cm^3
• 极化性: 37.680725 Å^3
• 极化表面积: 122.54 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: 8
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.68
• 极化表面积: 122.54 Å^2
• 可自由旋转的化学键: 7