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

• ChemBase编号: 190568
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c12c(n(c(n1)N(C)C)CCC(C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(CCn1c(nc2c1c(=O)n(C)c(=O)n2C)N(C)C)C
• InChI: InChI=1S/C14H23N5O2/c1-9(2)7-8-19-10-11(15-13(19)16(3)4)17(5)14(21)18(6)12(10)20/h9H,7-8H2,1-6H3
• InChIKey: BDSYRKDGTRRFAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246478
• PubChem CID: 783995

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8575661
• LogD (pH = 7.4): 1.8575664
• Log P: 1.8575664
• 摩尔折射率: 82.1553 cm^3
• 极化性: 29.980877 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