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

• ChemBase编号: 769512
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12c(nc(nc2NCc2nc(no2)Cc2ccccc2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCc2onc(n2)Cc2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C17H16N6O2/c1-10-19-16(15-17(20-10)24-11(2)21-15)18-9-14-22-13(23-25-14)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19,20)
• InChIKey: IOUBHCWWEMXKKN-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 13.73532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.817886
• LogD (pH = 7.4): 2.8178926
• Log P: 2.8178928
• 摩尔折射率: 92.8144 cm^3
• 极化性: 33.982586 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.04
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5