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

• ChemBase编号: 422120
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: n12c(nc(n2)CC(=O)NCCCc2c(ncs2)C)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nc2n(n1)c(O)cc(n2)C)NCCCc1scnc1C
• InChI: InChI=1S/C15H18N6O2S/c1-9-6-14(23)21-15(18-9)19-12(20-21)7-13(22)16-5-3-4-11-10(2)17-8-24-11/h6,8,23H,3-5,7H2,1-2H3,(H,16,22)
• InChIKey: UUWBKTIWMDTJHW-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-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: 2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.147069
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4221045
• LogD (pH = 7.4): 1.3541254
• Log P: 1.4234365
• 摩尔折射率: 100.8246 cm^3
• 极化性: 33.54272 Å^3
• 极化表面积: 105.3 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: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.21
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 6