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

• ChemBase编号: 551714
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12c(N3CC(n4nc(cc4C)C)C3)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N1CC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C15H18N6O/c1-8-5-9(2)21(19-8)12-6-20(7-12)14-13-15(17-10(3)16-14)22-11(4)18-13/h5,12H,6-7H2,1-4H3
• InChIKey: ZHLKYPKEDFUVNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8071493
• LogD (pH = 7.4): 1.8098149
• Log P: 1.809849
• 摩尔折射率: 93.582 cm^3
• 极化性: 30.71752 Å^3
• 极化表面积: 72.87 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: 0
• Log P: -0.38
• LOG S: -4.04
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 2