1-benzyl-3,7-dimethyl-8-[(2-methylpropyl)amino]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 186143
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(c(=O)n(c(=O)n2C)Cc2ccccc2)n(c(n1)NCC(C)C)C
• Canonical SMILES: CC(CNc1nc2c(n1C)c(=O)n(c(=O)n2C)Cc1ccccc1)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)10-19-17-20-15-14(21(17)3)16(24)23(18(25)22(15)4)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,20)
• InChIKey: HLZSCZDDARDCOA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242053
• PubChem CID: 929270

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.580157
• LogD (pH = 7.4): 2.5801587
• Log P: 2.580159
• 摩尔折射率: 97.8551 cm^3
• 极化性: 35.85447 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