8-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 191317
• 分子式: C14H13ClN4O2
• 平均质量: 304.73162
• 单一同位素质量: 304.07270336
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C14H13ClN4O2/c1-18-12-11(13(20)19(2)14(18)21)16-10(17-12)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: FITFXSXBDCWXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(4-chlorophenyl)methyl]-1,3-dimethyl-7H-purine-2,6-dione

登记号

• PubChem SID: 164247227
• PubChem CID: 905598

理论计算性质

• Acid pKa: 7.896208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7906003
• LogD (pH = 7.4): 1.688535
• Log P: 1.7921276
• 摩尔折射率: 78.9019 cm^3
• 极化性: 29.283205 Å^3
• 极化表面积: 69.3 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