3-methyl-7-[2-(phenylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 192870
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(cn2)CCNc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n(CCNc1ccccc1)cn2)C
• InChI: InChI=1S/C14H15N5O2/c1-18-12-11(13(20)17-14(18)21)19(9-16-12)8-7-15-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3,(H,17,20,21)
• InChIKey: NXBCQDCPNDIPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(phenylamino)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3-methyl-7-[2-(phenylamino)ethyl]-1H-purine-2,6-dione

登记号

• PubChem SID: 164248780
• PubChem CID: 906350

理论计算性质

• Acid pKa: 9.274044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4694185
• LogD (pH = 7.4): 0.4990098
• Log P: 0.5051773
• 摩尔折射率: 79.2173 cm^3
• 极化性: 28.524313 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds