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

• ChemBase编号: 615737
• 分子式: C25H26N6OS
• 平均质量: 458.57854
• 单一同位素质量: 458.18888048
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)C
• InChI: InChI=1S/C25H26N6OS/c1-17-6-7-18(2)22(15-17)29-10-12-30(13-11-29)24(32)20-16-27-31(19(20)3)25-26-9-8-21(28-25)23-5-4-14-33-23/h4-9,14-16H,10-13H2,1-3H3
• InChIKey: HSKVKBXZUNEEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8792496
• LogD (pH = 7.4): 4.8870993
• Log P: 4.8872
• 摩尔折射率: 133.3366 cm^3
• 极化性: 50.074165 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -7.27
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4