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

• ChemBase编号: 317121
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n1(c(c(nc1)c1ccccc1)c1cocc1)Cc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(nc(n1)C)Cn1cnc(c1c1cocc1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2/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/h2-9,11-12H,10H2,1H3,(H,21,22,24)
• InChIKey: NNHHGLRKUMHYRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.597904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.441447
• LogD (pH = 7.4): 3.5906754
• Log P: 3.593014
• 摩尔折射率: 93.8743 cm^3
• 极化性: 37.860443 Å^3
• 极化表面积: 76.97 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: 2.5
• LOG S: -3.76
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4