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

• ChemBase编号: 188755
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)CCC(C)C)NC(CC)C
• Canonical SMILES: CCC(Nc1nc2c(n1CCC(C)C)c(=O)[nH]c(=O)n2C)C
• InChI: InChI=1S/C15H25N5O2/c1-6-10(4)16-14-17-12-11(20(14)8-7-9(2)3)13(21)18-15(22)19(12)5/h9-10H,6-8H2,1-5H3,(H,16,17)(H,18,21,22)
• InChIKey: WYBRTCRHCYZPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(butan-2-yl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3-methyl-7-(3-methylbutyl)-8-(sec-butylamino)-1H-purine-2,6-dione

登记号

• PubChem SID: 164244665
• PubChem CID: 652589

理论计算性质

• Acid pKa: 9.49285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2944846
• LogD (pH = 7.4): 2.2910771
• Log P: 2.29453
• 摩尔折射率: 86.7152 cm^3
• 极化性: 31.81291 Å^3
• 极化表面积: 79.26 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