1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(propylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 189371
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(n(c(n1)NCCC)CC(=C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CCCNc1nc2c(n1CC(=C)C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C14H21N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h2,6-8H2,1,3-5H3,(H,15,16)
• InChIKey: BHJVAILKZINIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(propylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(propylamino)purine-2,6-dione

登记号

• PubChem SID: 164245281
• PubChem CID: 3146349

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4653224
• LogD (pH = 7.4): 1.4653239
• Log P: 1.465324
• 摩尔折射率: 82.2156 cm^3
• 极化性: 29.81013 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 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