3-(2-methoxyphenoxy)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine

• ChemBase编号: 837179
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(C1)Oc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H22N4O2/c1-12-9-18(23-19(20-12)13(2)14(3)21-23)22-10-15(11-22)25-17-8-6-5-7-16(17)24-4/h5-9,15H,10-11H2,1-4H3
• InChIKey: DHROQNMBMSDNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine
• IUPAC传统名: 3-(2-methoxyphenoxy)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine
• 别名: 7-[3-(2-methoxyphenoxy)azetidin-1-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.00077
• LogD (pH = 7.4): 3.0010858
• Log P: 3.0010896
• 摩尔折射率: 106.3963 cm^3
• 极化性: 36.396103 Å^3
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.09
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 4