2-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

• ChemBase编号: 464486
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(CC(=O)Nc2c(C)cccc2)ccn1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1C)Cn1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H25N5O/c1-16-7-5-6-10-19(16)26-20(28)15-27-12-11-23-22(27)18-13-24-21(25-14-18)17-8-3-2-4-9-17/h5-7,10-14,17H,2-4,8-9,15H2,1H3,(H,26,28)
• InChIKey: DVNXBTXJBKZYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[2-(2-cyclohexylpyrimidin-5-yl)imidazol-1-yl]-N-(2-methylphenyl)acetamide
• 别名: 2-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.466358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8124092
• LogD (pH = 7.4): 4.1679792
• Log P: 4.1757836
• 摩尔折射率: 120.9051 cm^3
• 极化性: 42.110638 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5