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

• ChemBase编号: 491838
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n12c(nc(n2)CC(=O)N(Cc2cc(SC)ccc2)C)nc(cc1O)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Cc1nn2c(n1)nc(cc2O)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-11-7-16(24)22-17(18-11)19-14(20-22)9-15(23)21(2)10-12-5-4-6-13(8-12)25-3/h4-8,24H,9-10H2,1-3H3
• InChIKey: TWAWQMAEKHZDHC-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-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-methyl-N-[3-(methylthio)benzyl]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): 2.6924834
• LogD (pH = 7.4): 2.6241252
• Log P: 2.6934335
• 摩尔折射率: 109.3862 cm^3
• 极化性: 36.958893 Å^3
• 极化表面积: 83.62 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.36
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4