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

• ChemBase编号: 747327
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n12c(nc(n2)CC(=O)NCc2nc3n(c(cc(c3)C)C)c2)nc(cc1O)C
• Canonical SMILES: O=C(Cc1nc2n(n1)c(O)cc(n2)C)NCc1nc2n(c1)c(C)cc(c2)C
• InChI: InChI=1S/C18H19N7O2/c1-10-4-12(3)24-9-13(21-15(24)5-10)8-19-16(26)7-14-22-18-20-11(2)6-17(27)25(18)23-14/h4-6,9,27H,7-8H2,1-3H3,(H,19,26)
• InChIKey: QIDVWBIHLUXXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC传统名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• 别名: N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-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: 8.147544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9858313
• LogD (pH = 7.4): 1.4999651
• Log P: 1.5839922
• 摩尔折射率: 111.2777 cm^3
• 极化性: 36.75257 Å^3
• 极化表面积: 109.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.9
• 极化表面积: 109.71 Å^2
• 可自由旋转的化学键: 4