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

• ChemBase编号: 189248
• 分子式: C10H16ClN5O2
• 平均质量: 273.71934
• 单一同位素质量: 273.09925246
• SMILES: n1(c(=O)n(c2c(c1=O)[nH]cn2)C)CCN(C)C.Cl
• Canonical SMILES: CN(CCn1c(=O)c2[nH]cnc2n(c1=O)C)C.Cl
• InChI: InChI=1S/C10H15N5O2.ClH/c1-13(2)4-5-15-9(16)7-8(12-6-11-7)14(3)10(15)17;/h6H,4-5H2,1-3H3,(H,11,12);1H
• InChIKey: IFSJUAXWCURVNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245158
• PubChem CID: 12331039

理论计算性质

• Acid pKa: 7.7286654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6460316
• LogD (pH = 7.4): -2.0236027
• Log P: -1.7262441
• 摩尔折射率: 62.9536 cm^3
• 极化性: 23.114542 Å^3
• 极化表面积: 72.54 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
• 分类: Derivatives & analogs of Natural Compounds