2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 676564
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c12n(nc(n1)CC(=O)NCc1cc(on1)c1occc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H16N6O3/c1-10-6-11(2)23-17(19-10)20-15(21-23)8-16(24)18-9-12-7-14(26-22-12)13-4-3-5-25-13/h3-7H,8-9H2,1-2H3,(H,18,24)
• InChIKey: VHTHHANMMKSDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.050382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4717551
• LogD (pH = 7.4): 1.4717548
• Log P: 1.4717557
• 摩尔折射率: 103.9705 cm^3
• 极化性: 35.235695 Å^3
• 极化表面积: 111.35 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: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.36
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 5