(1-{[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol

• ChemBase编号: 326866
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)Cn1cnc(c1c1cnc(nc1)OC)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-26-19-21-10-16(11-22-19)18-17(15-6-3-2-4-7-15)23-14-24(18)12-20(13-25)8-5-9-20/h2-4,6-7,10-11,14,25H,5,8-9,12-13H2,1H3
• InChIKey: VIOBTLFDODTBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol
• IUPAC传统名: (1-{[5-(2-methoxypyrimidin-5-yl)-4-phenylimidazol-1-yl]methyl}cyclobutyl)methanol
• 别名: (1-{[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.061677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.452449
• LogD (pH = 7.4): 2.5964634
• Log P: 2.5987341
• 摩尔折射率: 99.4767 cm^3
• 极化性: 40.663532 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.0
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6