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

• ChemBase编号: 391296
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(noc1CN(c1c2c(onc2C)ncn1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C17H16N6O2/c1-10-5-4-6-12(7-10)15-20-13(24-22-15)8-23(3)16-14-11(2)21-25-17(14)19-9-18-16/h4-7,9H,8H2,1-3H3
• InChIKey: GSRAXVSARXFNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4657123
• LogD (pH = 7.4): 3.4691505
• Log P: 3.4691944
• 摩尔折射率: 104.7862 cm^3
• 极化性: 34.73114 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4