1-[4-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 788050
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nc(on1)CCNc1nc(c(cn1)C(=O)C)C)c1ncccc1
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O2/c1-10-12(11(2)23)9-19-16(20-10)18-8-6-14-21-15(22-24-14)13-5-3-4-7-17-13/h3-5,7,9H,6,8H2,1-2H3,(H,18,19,20)
• InChIKey: MLVJOMMVFDENQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-(4-methyl-2-{[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.8367
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2654485
• LogD (pH = 7.4): 1.2674867
• Log P: 1.2675128
• 摩尔折射率: 99.9937 cm^3
• 极化性: 32.915543 Å^3
• 极化表面积: 106.69 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: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.56
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6