8-(dimethylamino)-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 180863
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c12c(n(c(n1)N(C)C)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(CCn1c(nc2c1c(=O)[nH]c(=O)n2C)N(C)C)C
• InChI: InChI=1S/C13H21N5O2/c1-8(2)6-7-18-9-10(14-12(18)16(3)4)17(5)13(20)15-11(9)19/h8H,6-7H2,1-5H3,(H,15,19,20)
• InChIKey: WNCWKFRPEYCECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethylamino)-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(dimethylamino)-3-methyl-7-(3-methylbutyl)-1H-purine-2,6-dione

登记号

• PubChem SID: 164236773
• PubChem CID: 747383

理论计算性质

• Acid pKa: 9.490386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6338462
• LogD (pH = 7.4): 1.6304178
• Log P: 1.6338903
• 摩尔折射率: 77.2586 cm^3
• 极化性: 28.150944 Å^3
• 极化表面积: 70.47 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