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

• ChemBase编号: 676233
• 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)NCc2sc(nc2CC)C)nc(cc1O)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cc1nc2n(n1)c(O)cc(n2)C)C
• InChI: InChI=1S/C15H18N6O2S/c1-4-10-11(24-9(3)18-10)7-16-13(22)6-12-19-15-17-8(2)5-14(23)21(15)20-12/h5,23H,4,6-7H2,1-3H3,(H,16,22)
• InChIKey: KJXWANWUDIEORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)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): 1.6134082
• LogD (pH = 7.4): 1.5464118
• Log P: 1.615734
• 摩尔折射率: 100.3822 cm^3
• 极化性: 33.465218 Å^3
• 极化表面积: 105.3 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: 2
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5