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

• ChemBase编号: 386969
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(cc(nc1N)c1ccc(S(=O)(=O)C)cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O2S/c1-20-7-9-21(10-8-20)15-11-14(18-16(17)19-15)12-3-5-13(6-4-12)24(2,22)23/h3-6,11H,7-10H2,1-2H3,(H2,17,18,19)
• InChIKey: JEYWKXDPYBDIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-[4-(methylsulfonyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.723858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5590081
• LogD (pH = 7.4): 0.89524335
• Log P: 1.3226007
• 摩尔折射率: 96.9287 cm^3
• 极化性: 37.744884 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -0.94
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3