{[3-(2,2-dimethylmorpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine

• ChemBase编号: 689451
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(OCC1)(C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C18H27N5O2/c1-5-21(6-2)11-14-9-19-16-15(10-20-23(16)12-14)17(24)22-7-8-25-18(3,4)13-22/h9-10,12H,5-8,11,13H2,1-4H3
• InChIKey: CUSGTTZVJVZIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,2-dimethylmorpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• IUPAC传统名: {[3-(2,2-dimethylmorpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• 别名: ({3-[(2,2-dimethylmorpholin-4-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7399753
• LogD (pH = 7.4): 0.020451816
• Log P: 1.0846289
• 摩尔折射率: 108.8168 cm^3
• 极化性: 36.985085 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.24
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5