4-(2,5-dimethoxyphenyl)-2-[4-(4-ethylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]pyrimidine

• ChemBase编号: 820863
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C23H28N6O3/c1-5-27-10-12-28(13-11-27)22(30)19-15-25-29(16(19)2)23-24-9-8-20(26-23)18-14-17(31-3)6-7-21(18)32-4/h6-9,14-15H,5,10-13H2,1-4H3
• InChIKey: QINADLVVDODLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-[4-(4-ethylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-[4-(4-ethylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethoxyphenyl)-2-{4-[(4-ethyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7349383
• LogD (pH = 7.4): 2.0911856
• Log P: 2.2335544
• 摩尔折射率: 123.5408 cm^3
• 极化性: 47.39488 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.66
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3