diethyl({3-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 643425
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCN(CC1)c1cccnc1)CC
• InChI: InChI=1S/C21H27N7O/c1-3-25(4-2)15-17-12-23-20-19(14-24-28(20)16-17)21(29)27-10-8-26(9-11-27)18-6-5-7-22-13-18/h5-7,12-14,16H,3-4,8-11,15H2,1-2H3
• InChIKey: KUWFLPBWFMPYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-({3-[(4-pyridin-3-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9858344
• LogD (pH = 7.4): 0.05665088
• Log P: 1.1265451
• 摩尔折射率: 125.077 cm^3
• 极化性: 42.43746 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.27
• LOG S: -2.29
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6