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

• ChemBase编号: 508563
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCCNCC1)CC
• Canonical SMILES: CCc1cc(N2CCNCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H23N5/c1-4-13-10-14(19-8-5-6-16-7-9-19)20-15(17-13)11(2)12(3)18-20/h10,16H,4-9H2,1-3H3
• InChIKey: FYKJZUGMCPGVJL-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}-1,4-diazepane
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• 别名: 7-(1,4-diazepan-1-yl)-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3430477
• LogD (pH = 7.4): -0.37916076
• Log P: 1.8510364
• 摩尔折射率: 91.9274 cm^3
• 极化性: 30.651993 Å^3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.96
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 2