6-(2-aminopyrimidin-4-yl)-4-ethyl-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase编号: 220287
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c12c(c(cc(=O)o2)CC)cc(c(c1C)O)c1nc(ncc1)N
• Canonical SMILES: CCc1cc(=O)oc2c1cc(c1ccnc(n1)N)c(c2C)O
• InChI: InChI=1S/C16H15N3O3/c1-3-9-6-13(20)22-15-8(2)14(21)11(7-10(9)15)12-4-5-18-16(17)19-12/h4-7,21H,3H2,1-2H3,(H2,17,18,19)
• InChIKey: OYYROGJDWYYTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminopyrimidin-4-yl)-4-ethyl-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC传统名: 6-(2-aminopyrimidin-4-yl)-4-ethyl-7-hydroxy-8-methylchromen-2-one

登记号

• PubChem SID: 164276197
• PubChem CID: 17572109

理论计算性质

• Acid pKa: 6.6813126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.661251
• LogD (pH = 7.4): 1.9162924
• Log P: 2.6966043
• 摩尔折射率: 83.5286 cm^3
• 极化性: 32.04925 Å^3
• 极化表面积: 98.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds