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

• ChemBase编号: 543393
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(cnc1c1ccccc1)CC1(CO)CCOCC1)c1nc(ncc1)CC
• Canonical SMILES: OCC1(CCOCC1)Cn1cnc(c1c1ccnc(n1)CC)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-19-23-11-8-18(25-19)21-20(17-6-4-3-5-7-17)24-16-26(21)14-22(15-27)9-12-28-13-10-22/h3-8,11,16,27H,2,9-10,12-15H2,1H3
• InChIKey: VATCYNVAHAZLCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.7323291
• Log P: 2.7332816
• 摩尔折射率: 108.6973 cm^3
• 极化性: 44.28667 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
• Acid pKa: 15.053743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6640499

Provided by Chembridge

• Log P: 2.75
• LOG S: -4.31
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1