N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 559714
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c12c(nc(nc1N(Cc1nc(no1)COC)CC)C)oc(n2)C
• Canonical SMILES: COCc1noc(n1)CN(c1nc(C)nc2c1nc(o2)C)CC
• InChI: InChI=1S/C14H18N6O3/c1-5-20(6-11-18-10(7-21-4)19-23-11)13-12-14(16-8(2)15-13)22-9(3)17-12/h5-7H2,1-4H3
• InChIKey: PZEKQMZEPVBMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7777768
• LogD (pH = 7.4): 1.7777812
• Log P: 1.7777812
• 摩尔折射率: 83.5293 cm^3
• 极化性: 30.763348 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.97
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6