4-(2-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 598054
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(cc(nc1N)c1c(OCC)cccc1)N1CCN(CC1)C
• Canonical SMILES: CCOc1ccccc1c1nc(N)nc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C17H23N5O/c1-3-23-15-7-5-4-6-13(15)14-12-16(20-17(18)19-14)22-10-8-21(2)9-11-22/h4-7,12H,3,8-11H2,1-2H3,(H2,18,19,20)
• InChIKey: NOABVPOSDBJYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(2-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(2-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.66964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17905116
• LogD (pH = 7.4): 2.290888
• Log P: 2.681429
• 摩尔折射率: 94.1369 cm^3
• 极化性: 36.141747 Å^3
• 极化表面积: 67.51 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: 1
• Log P: 2.27
• LOG S: -2.42
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4