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

• ChemBase编号: 593644
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(nc(c1)O)C)c1oc(cc1)C
• Canonical SMILES: Oc1cc(nc(n1)C)Cn1cnc(c1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-13-8-9-17(26-13)20-19(15-6-4-3-5-7-15)21-12-24(20)11-16-10-18(25)23-14(2)22-16/h3-10,12H,11H2,1-2H3,(H,22,23,25)
• InChIKey: OKRXMGZMZNOYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.597454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5746412
• LogD (pH = 7.4): 3.6244845
• Log P: 3.6251664
• 摩尔折射率: 98.9015 cm^3
• 极化性: 39.632515 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: 3.11
• LOG S: -4.38
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4