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

• ChemBase编号: 351813
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12nc(oc1ncnc2N(Cc1ccncc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN(c1ncnc2c1nc(o2)C)Cc1ccncc1
• InChI: InChI=1S/C21H21N5O2/c1-15-25-19-20(23-14-24-21(19)28-15)26(13-17-7-10-22-11-8-17)12-9-16-3-5-18(27-2)6-4-16/h3-8,10-11,14H,9,12-13H2,1-2H3
• InChIKey: RRRLLCMSGTYZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(pyridin-4-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(pyridin-4-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(pyridin-4-ylmethyl)[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): 2.8418381
• LogD (pH = 7.4): 2.9500246
• Log P: 2.951647
• 摩尔折射率: 106.8093 cm^3
• 极化性: 40.535942 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.1
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7