6-[2-(2,2-diphenylethyl)morpholin-4-yl]-9H-purine

• ChemBase编号: 665814
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12c(N3CC(CC(c4ccccc4)c4ccccc4)OCC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)CC1OCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C23H23N5O/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-19-14-28(11-12-29-19)23-21-22(25-15-24-21)26-16-27-23/h1-10,15-16,19-20H,11-14H2,(H,24,25,26,27)
• InChIKey: KETDLTHPZCXHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,2-diphenylethyl)morpholin-4-yl]-9H-purine
• IUPAC传统名: 6-[2-(2,2-diphenylethyl)morpholin-4-yl]-9H-purine
• 别名: 6-[2-(2,2-diphenylethyl)-4-morpholinyl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.837764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.020328
• LogD (pH = 7.4): 4.1211267
• Log P: 4.1257496
• 摩尔折射率: 113.6844 cm^3
• 极化性: 43.470753 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.84
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5