N-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 469414
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12nc(oc1ncnc2N(Cc1ccc(cc1)OC)CC)C
• Canonical SMILES: CCN(c1ncnc2c1nc(o2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H18N4O2/c1-4-20(9-12-5-7-13(21-3)8-6-12)15-14-16(18-10-17-15)22-11(2)19-14/h5-8,10H,4,9H2,1-3H3
• InChIKey: UTSKDGZGCLBYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-ethyl-N-[(4-methoxyphenyl)methyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-ethyl-N-(4-methoxybenzyl)-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5127978
• LogD (pH = 7.4): 2.5129905
• Log P: 2.512993
• 摩尔折射率: 84.3472 cm^3
• 极化性: 31.9211 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.78
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5