2-tert-butyl-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 727937
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCN(c3c(CC)cccc3)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-15-8-6-7-9-17(15)24-10-12-25(13-11-24)19(27)16-14-22-20(21(2,3)4)23-18(16)26/h6-9,14H,5,10-13H2,1-4H3,(H,22,23,26)
• InChIKey: QHBCAVRUPKPYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(2-ethylphenyl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[4-(2-ethylphenyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.87993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3149414
• LogD (pH = 7.4): 5.319491
• Log P: 5.3196917
• 摩尔折射率: 108.4061 cm^3
• 极化性: 40.251106 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4