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

• ChemBase编号: 226326
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c12nc3c(n1CC(CN2c1ccc(cc1)O)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: CC1CN(c2ccc(cc2)O)c2n(C1)c1c(=O)[nH]c(=O)n(c1n2)C
• InChI: InChI=1S/C16H17N5O3/c1-9-7-20(10-3-5-11(22)6-4-10)15-17-13-12(21(15)8-9)14(23)18-16(24)19(13)2/h3-6,9,22H,7-8H2,1-2H3,(H,18,23,24)
• InChIKey: SCNZYEJJQYNQOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282236
• PubChem CID: 43981294

理论计算性质

• Acid pKa: 9.384775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6426672
• LogD (pH = 7.4): 1.6382902
• Log P: 1.6427232
• 摩尔折射率: 87.0844 cm^3
• 极化性: 32.11033 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