3-{[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 830782
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(N2CCN(Cc3cc(O)ccc3)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1cccc(c1)O)N
• InChI: InChI=1S/C17H23N5O/c1-2-14-11-19-17(18)20-16(14)22-8-6-21(7-9-22)12-13-4-3-5-15(23)10-13/h3-5,10-11,23H,2,6-9,12H2,1H3,(H2,18,19,20)
• InChIKey: KXDRKICUACCMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol
• 别名: 3-{[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.420312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18486702
• LogD (pH = 7.4): 2.5351417
• Log P: 2.8281143
• 摩尔折射率: 94.3966 cm^3
• 极化性: 34.618996 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.53
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4