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

• ChemBase编号: 196019
• 分子式: C10H15N5O2
• 平均质量: 237.2584
• 单一同位素质量: 237.12257475
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)CN(C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C)C
• InChI: InChI=1S/C10H15N5O2/c1-13(2)5-6-11-7-8(12-6)14(3)10(17)15(4)9(7)16/h5H2,1-4H3,(H,11,12)
• InChIKey: PNBKDXJNLKRCBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251929
• PubChem CID: 853496

理论计算性质

• Acid pKa: 7.0791287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7982014
• LogD (pH = 7.4): -1.1774808
• Log P: -1.059364
• 摩尔折射率: 62.8042 cm^3
• 极化性: 23.112179 Å^3
• 极化表面积: 72.54 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