2-{1-[(2-ethylpyrimidin-4-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 625793
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5/c1-2-16-18-8-7-13(19-16)11-22-9-12(10-22)17-20-14-5-3-4-6-15(14)21-17/h3-8,12H,2,9-11H2,1H3,(H,20,21)
• InChIKey: NYNSNLCVIAGWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-ethylpyrimidin-4-yl)methyl]azetidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.153197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2907263
• LogD (pH = 7.4): 2.437256
• Log P: 2.4987178
• 摩尔折射率: 85.6315 cm^3
• 极化性: 34.16107 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.1
• LOG S: -1.27
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4