{3-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]phenyl}methanol

• ChemBase编号: 504630
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n(c2cc(CO)ccc2)ccn1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: OCc1cccc(c1)n1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H22N4O/c25-14-15-5-4-8-18(11-15)24-10-9-21-20(24)17-12-22-19(23-13-17)16-6-2-1-3-7-16/h4-5,8-13,16,25H,1-3,6-7,14H2
• InChIKey: CMGNJKGSQCDXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]phenyl}methanol
• IUPAC传统名: {3-[2-(2-cyclohexylpyrimidin-5-yl)imidazol-1-yl]phenyl}methanol
• 别名: {3-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0490885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.307897
• LogD (pH = 7.4): 3.5480442
• Log P: 3.552385
• 摩尔折射率: 118.4148 cm^3
• 极化性: 38.616974 Å^3
• 极化表面积: 63.83 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: 3.57
• LOG S: -4.69
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4