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

• ChemBase编号: 189410
• 分子式: C12H20ClN5O2
• 平均质量: 301.7725
• 单一同位素质量: 301.13055259
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)C)CCN(CC)CC.Cl
• Canonical SMILES: CCN(CCn1c(=O)[nH]c(=O)c2c1ncn2C)CC.Cl
• InChI: InChI=1S/C12H19N5O2.ClH/c1-4-16(5-2)6-7-17-10-9(15(3)8-13-10)11(18)14-12(17)19;/h8H,4-7H2,1-3H3,(H,14,18,19);1H
• InChIKey: XFOGSESTQZAZCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245320
• PubChem CID: 52993652

理论计算性质

• Acid pKa: 9.379763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9341843
• LogD (pH = 7.4): -1.1967213
• Log P: -0.3689064
• 摩尔折射率: 72.4508 cm^3
• 极化性: 26.692602 Å^3
• 极化表面积: 70.47 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds