N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 545360
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(nc(nc1N(Cc1ccc(cc1)OCC)CCOC)C)oc(n2)C
• Canonical SMILES: COCCN(c1nc(C)nc2c1nc(o2)C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C19H24N4O3/c1-5-25-16-8-6-15(7-9-16)12-23(10-11-24-4)18-17-19(21-13(2)20-18)26-14(3)22-17/h6-9H,5,10-12H2,1-4H3
• InChIKey: BPYAXNUAPVXDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1884274
• LogD (pH = 7.4): 3.188432
• Log P: 3.188432
• 摩尔折射率: 100.0151 cm^3
• 极化性: 38.064205 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.49
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8