7-(4-hydroxyphenyl)-5,6-dimethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase编号: 253296
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: c12c(c(c(n1c1ccc(cc1)O)C)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1n(c2ccc(cc2)O)c2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C14H13N3O2/c1-8-9(2)17(10-3-5-11(18)6-4-10)13-12(8)14(19)16-7-15-13/h3-7,18H,1-2H3,(H,15,16,19)
• InChIKey: ILAQODIDVVVQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-hydroxyphenyl)-5,6-dimethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-hydroxyphenyl)-5,6-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
• 别名: 7-(4-hydroxyphenyl)-5,6-dimethyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD09040429
• PubChem SID: 164309206
• PubChem CID: 16227741

理论计算性质

• Acid pKa: 9.793528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0458252
• LogD (pH = 7.4): 1.0443745
• Log P: 1.046
• 摩尔折射率: 84.0769 cm^3
• 极化性: 27.094908 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.42

产品相关信息

• 纯度: 95%