1-{2-[(2-hydroxyethyl)amino]ethyl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrobromide

• ChemBase编号: 184644
• 分子式: C11H18BrN5O3
• 平均质量: 348.19632
• 单一同位素质量: 347.05930146
• SMILES: c12c(c(=O)n(c(=O)n1C)CCNCCO)n(cn2)C.Br
• Canonical SMILES: OCCNCCn1c(=O)c2n(C)cnc2n(c1=O)C.Br
• InChI: InChI=1S/C11H17N5O3.BrH/c1-14-7-13-9-8(14)10(18)16(11(19)15(9)2)5-3-12-4-6-17;/h7,12,17H,3-6H2,1-2H3;1H
• InChIKey: MASJJSUGBYXQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-hydroxyethyl)amino]ethyl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrobromide
• IUPAC传统名: 1-{2-[(2-hydroxyethyl)amino]ethyl}-3,7-dimethylpurine-2,6-dione hydrobromide

登记号

• PubChem SID: 164240554
• PubChem CID: 52993382

理论计算性质

• Acid pKa: 15.602129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6738896
• LogD (pH = 7.4): -3.264563
• Log P: -1.6001511
• 摩尔折射率: 68.8479 cm^3
• 极化性: 25.539875 Å^3
• 极化表面积: 90.7 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: HBr
• 分类: Rare Derivatives of Natural Compounds