5-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 443955
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc2n(c(=O)n(c2cc1)C)C)CC
• Canonical SMILES: CCc1cc(NCc2ccc3c(c2)n(C)c(=O)n3C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H24N6O/c1-6-15-10-18(26-19(22-15)12(2)13(3)23-26)21-11-14-7-8-16-17(9-14)25(5)20(27)24(16)4/h7-10,21H,6,11H2,1-5H3
• InChIKey: CVNPXADLQCQRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-{[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6780548
• LogD (pH = 7.4): 2.6783707
• Log P: 2.6783748
• 摩尔折射率: 116.853 cm^3
• 极化性: 39.197025 Å^3
• 极化表面积: 65.77 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.73
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 4