3,7-dimethyl-8-[2-(trifluoromethyl)morpholin-4-yl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 619670
• 分子式: C12H14F3N5O3
• 平均质量: 333.2664696
• 单一同位素质量: 333.10487399
• SMILES: c12c(n(c(n1)N1CC(C(F)(F)F)OCC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N5O3/c1-18-7-8(19(2)11(22)17-9(7)21)16-10(18)20-3-4-23-6(5-20)12(13,14)15/h6H,3-5H2,1-2H3,(H,17,21,22)
• InChIKey: SIFDQQHJTRRLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-8-[2-(trifluoromethyl)morpholin-4-yl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3,7-dimethyl-8-[2-(trifluoromethyl)morpholin-4-yl]-1H-purine-2,6-dione
• 别名: 3,7-dimethyl-8-[2-(trifluoromethyl)morpholin-4-yl]-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.489229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8192908
• LogD (pH = 7.4): 0.81585336
• Log P: 0.81933504
• 摩尔折射率: 73.0312 cm^3
• 极化性: 26.006166 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.69
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 2