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

• ChemBase编号: 189175
• 分子式: C9H16ClN5O3
• 平均质量: 277.70804
• 单一同位素质量: 277.09416708
• SMILES: c12c(c(=O)[nH]c(=O)[nH]1)n(cn2)CCN(C)C.Cl.O
• Canonical SMILES: CN(CCn1cnc2c1c(=O)[nH]c(=O)[nH]2)C.O.Cl
• InChI: InChI=1S/C9H13N5O2.ClH.H2O/c1-13(2)3-4-14-5-10-7-6(14)8(15)12-9(16)11-7;;/h5H,3-4H2,1-2H3,(H2,11,12,15,16);1H;1H2
• InChIKey: FECODSLRZPBNMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245085
• PubChem CID: 52993642

理论计算性质

• Acid pKa: 9.401992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9950416
• LogD (pH = 7.4): -1.2971005
• Log P: -0.31760004
• 摩尔折射率: 59.8377 cm^3
• 极化性: 21.215347 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl, H2O
• 分类: Derivatives & analogs of Natural Compounds