2-methoxy-4-[(1E)-3-{4-[5-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}prop-1-en-1-yl]phenol

• ChemBase编号: 385440
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(C(C)C)cncn1)N1CCN(CC1)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/CN2CCN(CC2)c2ncncc2C(C)C)ccc1O
• InChI: InChI=1S/C21H28N4O2/c1-16(2)18-14-22-15-23-21(18)25-11-9-24(10-12-25)8-4-5-17-6-7-19(26)20(13-17)27-3/h4-7,13-16,26H,8-12H2,1-3H3/b5-4+
• InChIKey: YUNPNPKUSKXARK-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1E)-3-{4-[5-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}prop-1-en-1-yl]phenol
• IUPAC传统名: 4-[(1E)-3-[4-(5-isopropylpyrimidin-4-yl)piperazin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• 别名: 4-{(1E)-3-[4-(5-isopropylpyrimidin-4-yl)piperazin-1-yl]prop-1-en-1-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.992533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1919506
• LogD (pH = 7.4): 3.5818987
• Log P: 3.7175179
• 摩尔折射率: 111.0806 cm^3
• 极化性: 41.358772 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: 2.79
• LOG S: -3.27
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6