4-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-methoxy-6-(prop-2-en-1-yl)phenol

• ChemBase编号: 627736
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2cc(c(c(c2)CC=C)O)OC)CC1
• Canonical SMILES: C=CCc1cc(CN2CCN(CC2)c2ncnc(c2C)C)cc(c1O)OC
• InChI: InChI=1S/C21H28N4O2/c1-5-6-18-11-17(12-19(27-4)20(18)26)13-24-7-9-25(10-8-24)21-15(2)16(3)22-14-23-21/h5,11-12,14,26H,1,6-10,13H2,2-4H3
• InChIKey: ITXZNKJDXQJGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-methoxy-6-(prop-2-en-1-yl)phenol
• IUPAC传统名: 4-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-methoxy-6-(prop-2-en-1-yl)phenol
• 别名: 2-allyl-4-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.740752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8223615
• LogD (pH = 7.4): 3.453091
• Log P: 3.6059554
• 摩尔折射率: 110.4912 cm^3
• 极化性: 41.202347 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.23
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6