N-{4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}acetamide

• ChemBase编号: 629087
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(n(c2cc(c(NC(=O)C)cc2)OC)ccn1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1NC(=O)C)n1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H25N5O2/c1-15(28)26-19-9-8-18(12-20(19)29-2)27-11-10-23-22(27)17-13-24-21(25-14-17)16-6-4-3-5-7-16/h8-14,16H,3-7H2,1-2H3,(H,26,28)
• InChIKey: LJTYCMMNUKTTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}acetamide
• IUPAC传统名: N-{4-[2-(2-cyclohexylpyrimidin-5-yl)imidazol-1-yl]-2-methoxyphenyl}acetamide
• 别名: N-{4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.353223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.202995
• LogD (pH = 7.4): 3.4429095
• Log P: 3.4472451
• 摩尔折射率: 132.9251 cm^3
• 极化性: 43.539566 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.06
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5