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

• ChemBase编号: 511475
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n12c(nc(n2)CC(=O)N(Cc2cscc2)C(CC)C)nc(cc1O)C
• Canonical SMILES: CCC(N(C(=O)Cc1nn2c(n1)nc(cc2O)C)Cc1cscc1)C
• InChI: InChI=1S/C17H21N5O2S/c1-4-12(3)21(9-13-5-6-25-10-13)15(23)8-14-19-17-18-11(2)7-16(24)22(17)20-14/h5-7,10,12,24H,4,8-9H2,1-3H3
• InChIKey: RNJCHCUIOQLIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-(sec-butyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-(sec-butyl)-2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(3-thienylmethyl)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): 3.025886
• LogD (pH = 7.4): 2.9575279
• Log P: 3.026836
• 摩尔折射率: 107.4245 cm^3
• 极化性: 36.284077 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.93
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6