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

• ChemBase编号: 437527
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12nc(oc1ncnc2N(Cc1nc(no1)c1ccccc1)C)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H16N6O2/c1-3-12-20-14-16(18-10-19-17(14)24-12)23(2)9-13-21-15(22-25-13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
• InChIKey: GPQRTKBQUHLVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-ethyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-ethyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl][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): 3.5494883
• LogD (pH = 7.4): 3.5496774
• Log P: 3.5496798
• 摩尔折射率: 103.1165 cm^3
• 极化性: 34.804874 Å^3
• 极化表面积: 93.97 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: 0
• Log P: 2.47
• LOG S: -3.76
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5