8-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 225329
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNc2[nH]c3c(n2)n(C)c(=O)[nH]c3=O)ccc1OC
• InChI: InChI=1S/C16H19N5O4/c1-21-13-12(14(22)20-16(21)23)18-15(19-13)17-7-6-9-4-5-10(24-2)11(8-9)25-3/h4-5,8H,6-7H2,1-3H3,(H2,17,18,19)(H,20,22,23)
• InChIKey: QUIXMPLVABMVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-methyl-1,7-dihydropurine-2,6-dione

登记号

• PubChem SID: 164281239
• PubChem CID: 5218263

理论计算性质

• Acid pKa: 8.188752
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8610397
• LogD (pH = 7.4): 0.8048984
• Log P: 0.8618222
• 摩尔折射率: 91.9989 cm^3
• 极化性: 33.621548 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6
• 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