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

• ChemBase编号: 189432
• 分子式: C12H20ClN5O2
• 平均质量: 301.7725
• 单一同位素质量: 301.13055259
• SMILES: n1(c2c(c(=O)n(c1=O)C)[nH]cn2)CCN(CC)CC.Cl
• Canonical SMILES: CCN(CCn1c(=O)n(C)c(=O)c2c1nc[nH]2)CC.Cl
• InChI: InChI=1S/C12H19N5O2.ClH/c1-4-16(5-2)6-7-17-10-9(13-8-14-10)11(18)15(3)12(17)19;/h8H,4-7H2,1-3H3,(H,13,14);1H
• InChIKey: CRHKJNHHEMLVTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245342
• PubChem CID: 52993654

理论计算性质

• Acid pKa: 7.63846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9387062
• LogD (pH = 7.4): -1.3472046
• Log P: -1.0716118
• 摩尔折射率: 72.4508 cm^3
• 极化性: 26.769861 Å^3
• 极化表面积: 72.54 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