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

• ChemBase编号: 189424
• 分子式: C13H21N5O4
• 平均质量: 311.33694
• 单一同位素质量: 311.15935418
• SMILES: c12c(c(=O)n(c(=O)n1C)CCN(C)C)n(cn2)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc2c1c(=O)n(CCN(C)C)c(=O)n2C)O
• InChI: InChI=1S/C13H21N5O4/c1-15(2)4-5-18-12(21)10-11(16(3)13(18)22)14-8-17(10)6-9(20)7-19/h8-9,19-20H,4-7H2,1-3H3
• InChIKey: OKWMTFYIQTVMIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245334
• PubChem CID: 4416898

理论计算性质

• Acid pKa: 13.909115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.74087
• LogD (pH = 7.4): -2.9935675
• Log P: -1.847438
• 摩尔折射率: 80.1051 cm^3
• 极化性: 29.86428 Å^3
• 极化表面积: 102.14 Å^2
• 可自由旋转的化学键: 6
• 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