4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-methylpyrimidine

• ChemBase编号: 826520
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCC(CC1)c1ncncc1C)C
• InChI: InChI=1S/C22H27N5/c1-15-4-5-16(2)20(10-15)22-19(12-25-26-22)13-27-8-6-18(7-9-27)21-17(3)11-23-14-24-21/h4-5,10-12,14,18H,6-9,13H2,1-3H3,(H,25,26)
• InChIKey: QMZLHOMKUUKUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-methylpyrimidine
• IUPAC传统名: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-methylpyrimidine
• 别名: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.486646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2603528
• LogD (pH = 7.4): 2.972342
• Log P: 4.269728
• 摩尔折射率: 111.2279 cm^3
• 极化性: 42.995094 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.11
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4