5-methyl-9-(3-methylbutyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione

• ChemBase编号: 223497
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n12c3c(n(c1nnc2c1ccccc1)CCC(C)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: CC(CCn1c2c(=O)[nH]c(=O)n(c2n2c1nnc2c1ccccc1)C)C
• InChI: InChI=1S/C18H20N6O2/c1-11(2)9-10-23-13-15(25)19-18(26)22(3)16(13)24-14(20-21-17(23)24)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,25,26)
• InChIKey: HBVMFMQCLIWMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-9-(3-methylbutyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione
• IUPAC传统名: 5-methyl-9-(3-methylbutyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-h]purine-6,8-dione

登记号

• PubChem SID: 164279407
• PubChem CID: 18571202

理论计算性质

• Acid pKa: 9.418219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0732476
• LogD (pH = 7.4): 1.0691854
• Log P: 1.0733
• 摩尔折射率: 119.8603 cm^3
• 极化性: 36.533463 Å^3
• 极化表面积: 84.53 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