8-{[3-(1H-imidazol-1-yl)propyl]amino}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 193764
• 分子式: C12H15N7O2
• 平均质量: 289.2932
• 单一同位素质量: 289.12872276
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)NCCCn1cncc1
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1[nH]c(n2)NCCCn1cncc1)C
• InChI: InChI=1S/C12H15N7O2/c1-18-9-8(10(20)17-12(18)21)15-11(16-9)14-3-2-5-19-6-4-13-7-19/h4,6-7H,2-3,5H2,1H3,(H2,14,15,16)(H,17,20,21)
• InChIKey: VRZBFQIQVLEXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(1H-imidazol-1-yl)propyl]amino}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-{[3-(imidazol-1-yl)propyl]amino}-3-methyl-1,7-dihydropurine-2,6-dione

登记号

• PubChem SID: 164249674
• PubChem CID: 3263247

理论计算性质

• Acid pKa: 8.193234
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4020694
• LogD (pH = 7.4): -0.9847891
• Log P: -1.0292827
• 摩尔折射率: 76.5108 cm^3
• 极化性: 27.272566 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 5
• 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