3,7-dimethyl-8-[3-(propan-2-yloxy)phenyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 646877
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12c(n(c(n1)c1cc(OC(C)C)ccc1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(Oc1cccc(c1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)C
• InChI: InChI=1S/C16H18N4O3/c1-9(2)23-11-7-5-6-10(8-11)13-17-14-12(19(13)3)15(21)18-16(22)20(14)4/h5-9H,1-4H3,(H,18,21,22)
• InChIKey: JAFQCKZEJCHONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-8-[3-(propan-2-yloxy)phenyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(3-isopropoxyphenyl)-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-(3-isopropoxyphenyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.317559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.871095
• LogD (pH = 7.4): 1.8660009
• Log P: 1.8711603
• 摩尔折射率: 95.6667 cm^3
• 极化性: 32.391544 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.36
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3