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

• ChemBase编号: 494025
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(N2CC(n3nc(cc3C)C)C2)c2c(nc(n1)C)onc2C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C15H18N6O/c1-8-5-9(2)21(18-8)12-6-20(7-12)14-13-10(3)19-22-15(13)17-11(4)16-14/h5,12H,6-7H2,1-4H3
• InChIKey: JVEITIQPBGDQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8757247
• LogD (pH = 7.4): 1.8784914
• Log P: 1.8785268
• 摩尔折射率: 94.8374 cm^3
• 极化性: 30.719765 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -4.04
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 2