2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)azetidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 460693
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12n(ncc1CN1CC(c3nc4c([nH]3)cccc4)C1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N6/c1-12-7-13(2)25-19(21-12)14(8-20-25)9-24-10-15(11-24)18-22-16-5-3-4-6-17(16)23-18/h3-8,15H,9-11H2,1-2H3,(H,22,23)
• InChIKey: DCRNTZAPBYZPLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08509177
• LogD (pH = 7.4): 1.7603549
• Log P: 2.0270035
• 摩尔折射率: 107.6949 cm^3
• 极化性: 37.91738 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3