2-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine

• ChemBase编号: 567845
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C28H30N6O2/c1-19-9-10-25(20(2)17-19)32-13-15-33(16-14-32)27(35)23-18-30-34(21(23)3)28-29-12-11-24(31-28)22-7-5-6-8-26(22)36-4/h5-12,17-18H,13-16H2,1-4H3
• InChIKey: UMYNJOORXMGRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine
• 别名: 2-(4-{[4-(2,4-dimethylphenyl)-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): 4.937343
• LogD (pH = 7.4): 4.952188
• Log P: 4.9523807
• 摩尔折射率: 142.9099 cm^3
• 极化性: 53.933495 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -6.92
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4