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

• ChemBase编号: 659260
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(n(Cc2cc(ncn2)O)ccn1)c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1nccn1Cc1ncnc(c1)O
• InChI: InChI=1S/C18H18N4O3/c1-3-4-12-7-13(8-15(25-2)17(12)24)18-19-5-6-22(18)10-14-9-16(23)21-11-20-14/h3,5-9,11,24H,1,4,10H2,2H3,(H,20,21,23)
• InChIKey: IFYZTJIDAXLMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidin-4-ol
• IUPAC传统名: 6-({2-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]imidazol-1-yl}methyl)pyrimidin-4-ol
• 别名: 6-{[2-(3-allyl-4-hydroxy-5-methoxyphenyl)-1H-imidazol-1-yl]methyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.443541
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.338508
• LogD (pH = 7.4): 2.8898633
• Log P: 2.9138832
• 摩尔折射率: 104.7916 cm^3
• 极化性: 35.982956 Å^3
• 极化表面积: 93.29 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.13
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 6