1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 749921
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2ccncc2)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCN(CC2)Cc2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H28N6/c1-4-19-14-20(27-21(23-19)16(2)17(3)24-27)26-11-5-10-25(12-13-26)15-18-6-8-22-9-7-18/h6-9,14H,4-5,10-13,15H2,1-3H3
• InChIKey: LOIFYQVVUXHNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 5-ethyl-2,3-dimethyl-7-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]pyrazolo[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): 0.019924672
• LogD (pH = 7.4): 1.7938712
• Log P: 2.740885
• 摩尔折射率: 119.6778 cm^3
• 极化性: 41.189358 Å^3
• 极化表面积: 49.56 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: 2.6
• LOG S: -1.77
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4