9-(4-hydroxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione

• ChemBase编号: 225278
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c12nc3n(c1c(=O)[nH]c(=O)n2C)CCCN3c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1CCCn2c1nc1c2c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C15H15N5O3/c1-18-12-11(13(22)17-15(18)23)20-8-2-7-19(14(20)16-12)9-3-5-10(21)6-4-9/h3-6,21H,2,7-8H2,1H3,(H,17,22,23)
• InChIKey: MZEDXRUTSUWUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-hydroxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
• IUPAC传统名: 9-(4-hydroxyphenyl)-1-methyl-3H,6H,7H,8H-pyrimido[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164281188
• PubChem CID: 42589798

理论计算性质

• Acid pKa: 9.385316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1633437
• LogD (pH = 7.4): 1.1589721
• Log P: 1.1633997
• 摩尔折射率: 82.668 cm^3
• 极化性: 30.282995 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 1
• 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