6-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 628421
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-13-18(24-19(23-13)14-6-3-2-4-7-14)20(27)25-9-5-8-15(11-25)16-10-17(26)22-12-21-16/h2-4,6-7,10,12,15H,5,8-9,11H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: HNBFFTCNEGVFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.542344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6811178
• LogD (pH = 7.4): 2.6869564
• Log P: 2.687312
• 摩尔折射率: 112.9563 cm^3
• 极化性: 38.90313 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.46
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3