4-(4-methylpiperazin-1-yl)-6-[2-(methylsulfanyl)phenyl]pyrimidin-2-amine

• ChemBase编号: 507320
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n1c(cc(nc1N)c1c(SC)cccc1)N1CCN(CC1)C
• Canonical SMILES: CSc1ccccc1c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C16H21N5S/c1-20-7-9-21(10-8-20)15-11-13(18-16(17)19-15)12-5-3-4-6-14(12)22-2/h3-6,11H,7-10H2,1-2H3,(H2,17,18,19)
• InChIKey: NZJBUXGIFTZYND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.704227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45402253
• LogD (pH = 7.4): 2.707639
• Log P: 3.1105094
• 摩尔折射率: 95.684 cm^3
• 极化性: 36.68018 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.85
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3