3-(2,6-dimethylphenoxy)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)azetidine

• ChemBase编号: 482028
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c12c(cnn1cc(cn2)CN1CC(Oc2c(cccc2C)C)C1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C24H24N4O/c1-17-7-6-8-18(2)23(17)29-21-15-27(16-21)13-19-11-25-24-22(12-26-28(24)14-19)20-9-4-3-5-10-20/h3-12,14,21H,13,15-16H2,1-2H3
• InChIKey: JAPZZWRYGRVZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)azetidine
• 别名: 6-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.107024
• LogD (pH = 7.4): 4.779681
• Log P: 4.8007293
• 摩尔折射率: 125.7883 cm^3
• 极化性: 45.355923 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.65
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5