1-methyl-3,8-bis(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 220601
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12c(n3c(n1)N(CC(=C)C)CC3)c(=O)n(c(=O)n2C)CC(=C)C
• Canonical SMILES: CC(=C)CN1CCn2c1nc1c2c(=O)n(c(=O)n1C)CC(=C)C
• InChI: InChI=1S/C16H21N5O2/c1-10(2)8-19-6-7-20-12-13(17-15(19)20)18(5)16(23)21(14(12)22)9-11(3)4/h1,3,6-9H2,2,4-5H3
• InChIKey: DBKSLEAWQXFZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3,8-bis(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 1-methyl-3,8-bis(2-methylprop-2-en-1-yl)-6H,7H-imidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164276511
• PubChem CID: 42109051

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0243454
• LogD (pH = 7.4): 2.0243454
• Log P: 2.0243456
• 摩尔折射率: 88.6535 cm^3
• 极化性: 32.43444 Å^3
• 极化表面积: 61.68 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