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

• ChemBase编号: 591187
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCNC(C1)c1ccccc1)CC
• InChI: InChI=1S/C22H28N6O/c1-3-26(4-2)14-17-12-24-21-19(13-25-28(21)15-17)22(29)27-11-10-23-20(16-27)18-8-6-5-7-9-18/h5-9,12-13,15,20,23H,3-4,10-11,14,16H2,1-2H3
• InChIKey: ZBPAUWOFNIUQRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.676584
• LogD (pH = 7.4): 0.57374656
• Log P: 1.8542895
• 摩尔折射率: 125.7235 cm^3
• 极化性: 43.714893 Å^3
• 极化表面积: 65.77 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: 1
• Log P: -0.37
• LOG S: -3.06
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6