8-[(2-methoxyethyl)amino]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 193722
• 分子式: C9H13N5O3
• 平均质量: 239.23122
• 单一同位素质量: 239.1018393
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)NCCOC
• Canonical SMILES: COCCNc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C9H13N5O3/c1-14-6-5(7(15)13-9(14)16)11-8(12-6)10-3-4-17-2/h3-4H2,1-2H3,(H2,10,11,12)(H,13,15,16)
• InChIKey: CJOZGNDGYSQAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxyethyl)amino]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(2-methoxyethyl)amino]-3-methyl-1,7-dihydropurine-2,6-dione

登记号

• PubChem SID: 164249632
• PubChem CID: 1612581

理论计算性质

• Acid pKa: 8.176488
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.88374984
• LogD (pH = 7.4): -0.9413629
• Log P: -0.8829451
• 摩尔折射率: 60.7484 cm^3
• 极化性: 21.688332 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds