2-methyl-6-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 450813
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(nc(n1)C)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-13-21-16(9-17(24)22-13)10-23-12-20-18(14-5-3-2-4-6-14)19(23)15-7-8-25-11-15/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,21,22,24)
• InChIKey: LJDPZSWKCNHVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}pyrimidin-4-ol
• 别名: 2-methyl-6-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.598965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1896229
• LogD (pH = 7.4): 2.6431139
• Log P: 2.654797
• 摩尔折射率: 95.342 cm^3
• 极化性: 37.275978 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.35
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4