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

• ChemBase编号: 188889
• 分子式: C10H16ClN5O2
• 平均质量: 273.71934
• 单一同位素质量: 273.09925246
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)C)CCN(C)C.Cl
• Canonical SMILES: CN(CCn1c(=O)[nH]c(=O)c2c1ncn2C)C.Cl
• InChI: InChI=1S/C10H15N5O2.ClH/c1-13(2)4-5-15-8-7(14(3)6-11-8)9(16)12-10(15)17;/h6H,4-5H2,1-3H3,(H,12,16,17);1H
• InChIKey: PFOFXDAWCYKZAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244799
• PubChem CID: 52993630

理论计算性质

• Acid pKa: 9.290199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1806722
• LogD (pH = 7.4): -1.427057
• Log P: -0.97401947
• 摩尔折射率: 62.9536 cm^3
• 极化性: 23.038246 Å^3
• 极化表面积: 70.47 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