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

• ChemBase编号: 850859
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C22H26N6O2/c1-4-26-11-13-27(14-12-26)21(29)18-15-24-28(16(18)2)22-23-10-9-19(25-22)17-7-5-6-8-20(17)30-3/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: VZFRNSHEUKJODA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8926096
• LogD (pH = 7.4): 2.248857
• Log P: 2.3912256
• 摩尔折射率: 117.0776 cm^3
• 极化性: 44.87528 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.88
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3