8-[benzyl(methyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 189034
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(n(c(n1)N(Cc1ccccc1)C)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(=C)Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)10-23-14-15(22(4)18(25)20-16(14)24)19-17(23)21(3)11-13-8-6-5-7-9-13/h5-9H,1,10-11H2,2-4H3,(H,20,24,25)
• InChIKey: PRVYWNNMUCCEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-1H-purine-2,6-dione

登记号

• PubChem SID: 164244944
• PubChem CID: 719364

理论计算性质

• Acid pKa: 9.480575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7220113
• LogD (pH = 7.4): 2.718505
• Log P: 2.7220564
• 摩尔折射率: 96.8937 cm^3
• 极化性: 35.687077 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