2-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 777875
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(N3CC(c4nc5c([nH]4)cccc5)C3)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N1CC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H16N6O/c1-9-18-16(14-17(19-9)24-10(2)20-14)23-7-11(8-23)15-21-12-5-3-4-6-13(12)22-15/h3-6,11H,7-8H2,1-2H3,(H,21,22)
• InChIKey: SMXKRUBRJUKPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}azetidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}azetidin-3-yl)-1H-1,3-benzodiazole
• 别名: 7-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.144659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1943126
• LogD (pH = 7.4): 2.621888
• Log P: 2.6318908
• 摩尔折射率: 88.7846 cm^3
• 极化性: 34.67092 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -5.37
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2