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

• ChemBase编号: 746703
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: c1(nonc1C)OCCNc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCOc1nonc1C
• InChI: InChI=1S/C12H15N5O3/c1-7-10(9(3)18)6-14-12(15-7)13-4-5-19-11-8(2)16-20-17-11/h6H,4-5H2,1-3H3,(H,13,14,15)
• InChIKey: CYFRNBSAUAIEJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.199682
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15294848
• LogD (pH = 7.4): -0.15098529
• Log P: -0.15096012
• 摩尔折射率: 73.6842 cm^3
• 极化性: 26.153967 Å^3
• 极化表面积: 103.03 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: 0.51
• LOG S: -2.56
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6